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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:16:06 UTC

Update Date

2022-03-07 02:54:49 UTC

HMDB ID

HMDB0036210

Secondary Accession Numbers

HMDB36210

Metabolite Identification

Common Name

Dodecyl 2-methylpropanoate

Description

Dodecyl 2-methylpropanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a significant number of articles have been published on Dodecyl 2-methylpropanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0036210
     RDKit          3D
Dodecyl 2-methylpropanoate
 50 49  0  0  0  0  0  0  0  0999 V2000
    7.6145   -1.2339    1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567   -0.9345    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740   -0.4266   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993   -0.1132   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666    0.9491    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    1.3117   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    0.1407   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632    0.4564   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    1.4947   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    1.8314   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    0.6213   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539    1.1174   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9006    0.2365   -1.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707   -0.4373   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811   -0.1908    1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968   -1.3978   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7519   -0.7411   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6349   -2.1164    1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617   -0.4351    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9272   -2.1882    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7282   -1.3121    2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024   -0.1598    1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736   -1.8480    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7686    0.5338   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6172   -1.1665   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090    0.2056   -1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959   -1.0615   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696    1.8761    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1257    0.5626    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    2.1425    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110    1.6770   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -0.3195    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388   -0.6641   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -0.5190   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    0.7122   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    1.1609    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    2.4516   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420    2.1360   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    2.6481    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -0.1189   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821    0.2708    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550    1.9606   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123    1.6096   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2175   -2.1674   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3345   -1.4361   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3495   -0.2766    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4349    0.1174   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5367   -2.7474    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6398   -1.4330    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7608   -2.7789    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
M  END


  Mrv0541 05061308562D          

 18 17  0  0  0  0            999 V2000
   -7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036210

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCOC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h15H,4-14H2,1-3H3

> <INCHI_KEY>
LDPLLPONRGVDGK-UHFFFAOYSA-N

> <FORMULA>
C16H32O2

> <MOLECULAR_WEIGHT>
256.4241

> <EXACT_MASS>
256.240230268

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.2794033474156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dodecyl 2-methylpropanoate

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
6.046518801666666

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.065505284807913

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
77.29579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036210
     RDKit          3D
Dodecyl 2-methylpropanoate
 50 49  0  0  0  0  0  0  0  0999 V2000
    7.6145   -1.2339    1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567   -0.9345    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740   -0.4266   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993   -0.1132   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666    0.9491    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    1.3117   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    0.1407   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632    0.4564   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    1.4947   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    1.8314   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    0.6213   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539    1.1174   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9006    0.2365   -1.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707   -0.4373   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811   -0.1908    1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968   -1.3978   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7519   -0.7411   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6349   -2.1164    1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617   -0.4351    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9272   -2.1882    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7282   -1.3121    2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024   -0.1598    1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736   -1.8480    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7686    0.5338   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6172   -1.1665   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090    0.2056   -1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959   -1.0615   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696    1.8761    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1257    0.5626    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    2.1425    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110    1.6770   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -0.3195    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388   -0.6641   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -0.5190   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    0.7122   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    1.1609    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    2.4516   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420    2.1360   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    2.6481    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -0.1189   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821    0.2708    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550    1.9606   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123    1.6096   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2175   -2.1674   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3345   -1.4361   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3495   -0.2766    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4349    0.1174   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5367   -2.7474    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6398   -1.4330    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7608   -2.7789    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -14.217   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.788   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.454   5.128   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.884   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.550   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.216   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.883   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.549   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.215   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.882   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.548   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.214   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.881   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.453   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.454   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.121   7.438   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.121   8.978   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.787   6.668   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   15                                                            
CONECT    3   15                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   18                                                       
CONECT   15    2    3   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   14   16                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0036210
HETATM    1  C1  UNL     1       7.615  -1.234   1.448  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.157  -0.935   1.060  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.174  -0.427  -0.341  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.799  -0.113  -0.852  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.167   0.949   0.007  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.777   1.312  -0.490  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.852   0.141  -0.486  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.463   0.456  -0.975  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.218   1.495  -0.151  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.598   1.831  -0.603  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.540   0.621  -0.580  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.854   1.117  -1.049  1.00  0.00           C  
HETATM   13  O1  UNL     1      -4.901   0.237  -1.132  1.00  0.00           O  
HETATM   14  C13 UNL     1      -5.371  -0.437  -0.022  1.00  0.00           C  
HETATM   15  O2  UNL     1      -4.781  -0.191   1.057  1.00  0.00           O  
HETATM   16  C14 UNL     1      -6.497  -1.398  -0.063  1.00  0.00           C  
HETATM   17  C15 UNL     1      -7.752  -0.741  -0.544  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.635  -2.116   1.238  1.00  0.00           C  
HETATM   19  H1  UNL     1       8.262  -0.435   1.025  1.00  0.00           H  
HETATM   20  H2  UNL     1       7.927  -2.188   0.975  1.00  0.00           H  
HETATM   21  H3  UNL     1       7.728  -1.312   2.539  1.00  0.00           H  
HETATM   22  H4  UNL     1       5.802  -0.160   1.796  1.00  0.00           H  
HETATM   23  H5  UNL     1       5.574  -1.848   1.197  1.00  0.00           H  
HETATM   24  H6  UNL     1       6.769   0.534  -0.381  1.00  0.00           H  
HETATM   25  H7  UNL     1       6.617  -1.166  -1.038  1.00  0.00           H  
HETATM   26  H8  UNL     1       4.809   0.206  -1.916  1.00  0.00           H  
HETATM   27  H9  UNL     1       4.196  -1.062  -0.783  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.770   1.876   0.001  1.00  0.00           H  
HETATM   29  H11 UNL     1       4.126   0.563   1.048  1.00  0.00           H  
HETATM   30  H12 UNL     1       2.341   2.143   0.079  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.911   1.677  -1.535  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.818  -0.319   0.533  1.00  0.00           H  
HETATM   33  H15 UNL     1       2.239  -0.664  -1.177  1.00  0.00           H  
HETATM   34  H16 UNL     1      -0.101  -0.519  -0.923  1.00  0.00           H  
HETATM   35  H17 UNL     1       0.516   0.712  -2.050  1.00  0.00           H  
HETATM   36  H18 UNL     1      -0.214   1.161   0.904  1.00  0.00           H  
HETATM   37  H19 UNL     1       0.371   2.452  -0.269  1.00  0.00           H  
HETATM   38  H20 UNL     1      -1.542   2.136  -1.673  1.00  0.00           H  
HETATM   39  H21 UNL     1      -1.988   2.648   0.034  1.00  0.00           H  
HETATM   40  H22 UNL     1      -2.066  -0.119  -1.264  1.00  0.00           H  
HETATM   41  H23 UNL     1      -2.582   0.271   0.458  1.00  0.00           H  
HETATM   42  H24 UNL     1      -4.155   1.961  -0.365  1.00  0.00           H  
HETATM   43  H25 UNL     1      -3.712   1.610  -2.043  1.00  0.00           H  
HETATM   44  H26 UNL     1      -6.217  -2.167  -0.835  1.00  0.00           H  
HETATM   45  H27 UNL     1      -8.334  -1.436  -1.168  1.00  0.00           H  
HETATM   46  H28 UNL     1      -8.349  -0.277   0.263  1.00  0.00           H  
HETATM   47  H29 UNL     1      -7.435   0.117  -1.203  1.00  0.00           H  
HETATM   48  H30 UNL     1      -7.537  -2.747   1.215  1.00  0.00           H  
HETATM   49  H31 UNL     1      -6.640  -1.433   2.115  1.00  0.00           H  
HETATM   50  H32 UNL     1      -5.761  -2.779   1.368  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   18   44
CONECT   17   45   46   47
CONECT   18   48   49   50
END

HMDB0036210
     RDKit          3D
Dodecyl 2-methylpropanoate
 50 49  0  0  0  0  0  0  0  0999 V2000
    7.6145   -1.2339    1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567   -0.9345    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740   -0.4266   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993   -0.1132   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666    0.9491    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    1.3117   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    0.1407   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632    0.4564   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    1.4947   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    1.8314   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    0.6213   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539    1.1174   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9006    0.2365   -1.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707   -0.4373   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811   -0.1908    1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968   -1.3978   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7519   -0.7411   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6349   -2.1164    1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617   -0.4351    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9272   -2.1882    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7282   -1.3121    2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024   -0.1598    1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736   -1.8480    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7686    0.5338   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6172   -1.1665   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090    0.2056   -1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959   -1.0615   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696    1.8761    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1257    0.5626    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    2.1425    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110    1.6770   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -0.3195    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388   -0.6641   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -0.5190   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    0.7122   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    1.1609    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    2.4516   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420    2.1360   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    2.6481    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -0.1189   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821    0.2708    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550    1.9606   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123    1.6096   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2175   -2.1674   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3345   -1.4361   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3495   -0.2766    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4349    0.1174   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5367   -2.7474    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6398   -1.4330    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7608   -2.7789    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dodecyl 2-methylpropanoic acid	Generator
Dodecyl isobutyrate	HMDB
FEMA 3452	HMDB
Isobutyric acid, dodecyl ester	HMDB
Isobutyric acid, dodecyl ester (8ci)	HMDB
Lauryl 2-methylpropanoate	HMDB
Lauryl isobutyrate	HMDB
Propanoic acid, 2-methyl-, dodecyl ester	HMDB

Chemical Formula

C₁₆H₃₂O₂

Average Molecular Weight

256.4241

Monoisotopic Molecular Weight

256.240230268

IUPAC Name

dodecyl 2-methylpropanoate

Traditional Name

dodecyl 2-methylpropanoate

CAS Registry Number

6624-71-1

SMILES

CCCCCCCCCCCCOC(=O)C(C)C

InChI Identifier

InChI=1S/C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h15H,4-14H2,1-3H3

InChI Key

LDPLLPONRGVDGK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	299.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.043 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.743 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00019 g/L	ALOGPS
logP	6.6	ALOGPS
logP	6.05	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	77.3 m³·mol⁻¹	ChemAxon
Polarizability	34.28 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	165.907	31661259
DarkChem	[M-H]-	164.066	31661259
DeepCCS	[M+H]+	171.547	30932474
DeepCCS	[M-H]-	167.729	30932474
DeepCCS	[M-2H]-	204.857	30932474
DeepCCS	[M+Na]+	180.59	30932474
AllCCS	[M+H]+	171.8	32859911
AllCCS	[M+H-H2O]+	168.7	32859911
AllCCS	[M+NH4]+	174.7	32859911
AllCCS	[M+Na]+	175.5	32859911
AllCCS	[M-H]-	171.6	32859911
AllCCS	[M+Na-2H]-	173.0	32859911
AllCCS	[M+HCOO]-	174.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dodecyl 2-methylpropanoate	CCCCCCCCCCCCOC(=O)C(C)C	1992.7	Standard polar	33892256
Dodecyl 2-methylpropanoate	CCCCCCCCCCCCOC(=O)C(C)C	1732.9	Standard non polar	33892256
Dodecyl 2-methylpropanoate	CCCCCCCCCCCCOC(=O)C(C)C	1753.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9500000000-69427a09bd11ae31e395	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 10V, Positive-QTOF	splash10-0a4i-4490000000-dd8a0283bb72f8473130	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 20V, Positive-QTOF	splash10-01b9-9820000000-e27f0c0e51c67638444b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 40V, Positive-QTOF	splash10-05fu-9200000000-c380ee8515ea8f2d289a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 10V, Negative-QTOF	splash10-0a4i-3190000000-e5e7cd213bfb9b87a198	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 20V, Negative-QTOF	splash10-000i-9120000000-7c64e5e9a6e71f7af0ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 40V, Negative-QTOF	splash10-000i-9100000000-1d25d13bce56cb916d63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 10V, Negative-QTOF	splash10-052r-9250000000-b9728d92a7cd6ebdada1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 20V, Negative-QTOF	splash10-000i-9000000000-e2486487620739e94518	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 40V, Negative-QTOF	splash10-000i-9000000000-72acf42f93ea454c3b23	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 10V, Positive-QTOF	splash10-0a4i-9240000000-3ae3bfb40b52dea97c0b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 20V, Positive-QTOF	splash10-00dl-9100000000-f256f777f8de7da6c83b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 40V, Positive-QTOF	splash10-052f-9000000000-6f907dea6b7a005badf9	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015068

KNApSAcK ID

Not Available

Chemspider ID

213075

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

243691

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1036251

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Dodecyl 2-methylpropanoate (HMDB0036210)

MOL for HMDB0036210 (Dodecyl 2-methylpropanoate)

3D MOL for HMDB0036210 (Dodecyl 2-methylpropanoate)

3D SDF for HMDB0036210 (Dodecyl 2-methylpropanoate)

3D-SDF for HMDB0036210 (Dodecyl 2-methylpropanoate)

PDB for HMDB0036210 (Dodecyl 2-methylpropanoate)

3D PDB for HMDB0036210 (Dodecyl 2-methylpropanoate)

SMILES for HMDB0036210 (Dodecyl 2-methylpropanoate)

INCHI for HMDB0036210 (Dodecyl 2-methylpropanoate)

Structure for HMDB0036210 (Dodecyl 2-methylpropanoate)

3D Structure for HMDB0036210 (Dodecyl 2-methylpropanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra