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Showing metabocard for 2-Pentyl 2-methylpentanoate (HMDB0303267)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:38:02 UTC
Update Date2021-09-24 00:38:03 UTC
HMDB IDHMDB0303267
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Pentyl 2-methylpentanoate
Descriptionpentan-2-yl 2-methylpentanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on pentan-2-yl 2-methylpentanoate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303267 (2-Pentyl 2-methylpentanoate)


  Mrv1533007131513502D          

 13 12  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303267 (2-Pentyl 2-methylpentanoate)

HMDB0303267
     RDKit          3D
2-Pentyl 2-methylpentanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
    3.3884   -1.1004   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802   -0.2597   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751   -1.0426    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -0.1872    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    1.0014    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    0.2340    0.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -0.1281    1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -0.8517    2.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976    0.2938    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    1.7872    1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487   -0.3307   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517    0.0621   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232   -0.5938   -1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894   -2.1610   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0847   -3.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4274   -0.8433   -2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893    0.1072   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.6349   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -1.9172   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761   -1.3720    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163   -0.8012    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    1.8495    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    1.3611    2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897    0.6260    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740   -0.0968    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312    2.1043    1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894    2.2052    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    2.2279    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131   -1.4349    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665   -0.0152   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290   -0.3101    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    1.1632   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313    0.0812   -2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887   -0.8357   -2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082   -1.5071   -1.5308 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  5 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END
Download

3D SDF for HMDB0303267 (2-Pentyl 2-methylpentanoate)


  Mrv1533007131513502D          

 13 12  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303267

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(C)OC(=O)C(C)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-5-7-9(3)11(12)13-10(4)8-6-2/h9-10H,5-8H2,1-4H3

> <INCHI_KEY>
CFWDCGXDJBSHMZ-UHFFFAOYSA-N

> <FORMULA>
C11H22O2

> <MOLECULAR_WEIGHT>
186.295

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
22.88537254011125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentan-2-yl 2-methylpentanoate

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.795681836333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.076733360788532

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.10860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentan-2-yl 2-methylpentanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303267 (2-Pentyl 2-methylpentanoate)

HMDB0303267
     RDKit          3D
2-Pentyl 2-methylpentanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
    3.3884   -1.1004   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802   -0.2597   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751   -1.0426    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -0.1872    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    1.0014    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    0.2340    0.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -0.1281    1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -0.8517    2.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976    0.2938    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    1.7872    1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487   -0.3307   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517    0.0621   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232   -0.5938   -1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894   -2.1610   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0847   -3.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4274   -0.8433   -2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893    0.1072   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.6349   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -1.9172   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761   -1.3720    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163   -0.8012    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    1.8495    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    1.3611    2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897    0.6260    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740   -0.0968    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312    2.1043    1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894    2.2052    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    2.2279    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131   -1.4349    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665   -0.0152   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290   -0.3101    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    1.1632   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313    0.0812   -2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887   -0.8357   -2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082   -1.5071   -1.5308 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  5 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END
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PDB for HMDB0303267 (2-Pentyl 2-methylpentanoate)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       1.183  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.186  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.185  -2.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.852  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.517  -2.874   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.851  -0.564   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    1    7                                                       
CONECT    6    2    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    3    7   11                                                  
CONECT   10    4    8   13                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0303267 (2-Pentyl 2-methylpentanoate)

COMPND    HMDB0303267
HETATM    1  C1  UNL     1       3.388  -1.100  -2.326  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.780  -0.260  -1.244  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.575  -1.043   0.035  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.962  -0.187   1.120  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.847   1.001   1.452  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.665   0.234   0.800  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.415  -0.128   1.592  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.171  -0.852   2.608  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.798   0.294   1.292  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.942   1.787   1.283  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.249  -0.331  -0.010  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.652   0.062  -0.370  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.023  -0.594  -1.666  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.389  -2.161  -1.974  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.808  -1.085  -3.268  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.427  -0.843  -2.559  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.789   0.107  -1.630  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.404   0.635  -1.111  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.969  -1.917  -0.190  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.576  -1.372   0.379  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.916  -0.801   2.042  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.681   1.850   0.766  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.550   1.361   2.469  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.890   0.626   1.445  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.474  -0.097   2.078  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.931   2.104   1.644  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.189   2.205   2.007  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.665   2.228   0.300  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.213  -1.435   0.024  1.00  0.00           H  
HETATM   30  H17 UNL     1      -1.567  -0.015  -0.836  1.00  0.00           H  
HETATM   31  H18 UNL     1      -4.329  -0.310   0.409  1.00  0.00           H  
HETATM   32  H19 UNL     1      -3.672   1.163  -0.479  1.00  0.00           H  
HETATM   33  H20 UNL     1      -4.631   0.081  -2.328  1.00  0.00           H  
HETATM   34  H21 UNL     1      -3.089  -0.836  -2.222  1.00  0.00           H  
HETATM   35  H22 UNL     1      -4.608  -1.507  -1.531  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5    6   21
CONECT    5   22   23   24
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   11   25
CONECT   10   26   27   28
CONECT   11   12   29   30
CONECT   12   13   31   32
CONECT   13   33   34   35
END
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SMILES for HMDB0303267 (2-Pentyl 2-methylpentanoate)

CCCC(C)OC(=O)C(C)CCC
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INCHI for HMDB0303267 (2-Pentyl 2-methylpentanoate)

InChI=1S/C11H22O2/c1-5-7-9(3)11(12)13-10(4)8-6-2/h9-10H,5-8H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Pentan-2-yl 2-methylpentanoic acidGenerator
2-Pentyl 2-methylpentanoic acidGenerator
Chemical FormulaC11H22O2
Average Molecular Weight186.295
Monoisotopic Molecular Weight186.161979948
IUPAC Namepentan-2-yl 2-methylpentanoate
Traditional Namepentan-2-yl 2-methylpentanoate
CAS Registry NumberNot Available
SMILES
CCCC(C)OC(=O)C(C)CCC
InChI Identifier
InChI=1S/C11H22O2/c1-5-7-9(3)11(12)13-10(4)8-6-2/h9-10H,5-8H2,1-4H3
InChI KeyCFWDCGXDJBSHMZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.08ALOGPS
logP3.8ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity54.11 m³·mol⁻¹ChemAxon
Polarizability22.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+150.07732859911
AllCCS[M+H-H2O]+146.50432859911
AllCCS[M+Na]+154.35432859911
AllCCS[M+NH4]+153.39832859911
AllCCS[M-H]-148.77232859911
AllCCS[M+Na-2H]-150.55132859911
AllCCS[M+HCOO]-152.58632859911
DeepCCS[M+H]+151.21130932474
DeepCCS[M-H]-148.42230932474
DeepCCS[M-2H]-184.7430932474
DeepCCS[M+Na]+160.27830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentyl 2-methylpentanoate 10V, Positive-QTOFsplash10-000i-4900000000-9e5a05207ac9cbc4ae782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentyl 2-methylpentanoate 20V, Positive-QTOFsplash10-0075-9300000000-d77b0e910b6fc91ede2d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentyl 2-methylpentanoate 40V, Positive-QTOFsplash10-006y-9000000000-f60f30427b80b7e5ccb82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentyl 2-methylpentanoate 10V, Negative-QTOFsplash10-000i-1900000000-c8f293287ff98fedc9d12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentyl 2-methylpentanoate 20V, Negative-QTOFsplash10-00kr-5900000000-7661f47473dad5c8463c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentyl 2-methylpentanoate 40V, Negative-QTOFsplash10-00xr-9100000000-a2451e76e1d16a3e87762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentyl 2-methylpentanoate 10V, Positive-QTOFsplash10-00dl-9100000000-0e6b48088ef4d5a8aa632021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentyl 2-methylpentanoate 20V, Positive-QTOFsplash10-00dj-9000000000-a6834c38f1b0f7eb31f92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentyl 2-methylpentanoate 40V, Positive-QTOFsplash10-00kg-9000000000-0c42a6dc9af3e387972a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentyl 2-methylpentanoate 10V, Negative-QTOFsplash10-00kr-3900000000-53ecc110481f4b7c39152021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentyl 2-methylpentanoate 20V, Negative-QTOFsplash10-014r-4900000000-ccbb645939a561b649fd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentyl 2-methylpentanoate 40V, Negative-QTOFsplash10-05tr-9100000000-9af28beb80dd7fdde8c72021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010042
KNApSAcK IDNot Available
Chemspider ID32699570
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57090934
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available