Hmdb loader

Showing metabocard for Ethyl 4-decenoate (HMDB0039220)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:36:11 UTC
Update Date2023-02-21 17:26:54 UTC
HMDB IDHMDB0039220
Secondary Accession Numbers
  • HMDB39220
Metabolite Identification
Common NameEthyl 4-decenoate
DescriptionEthyl 4-decenoate 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 a small amount of articles have been published on Ethyl 4-decenoate.
Structure
Data?1677000414
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039220 (Ethyl 4-decenoate)


  Mrv0541 05061310562D          

 14 13  0  0  0  0            999 V2000
    5.3033   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  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  2  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  2  0  0  0  0
 14  4  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039220 (Ethyl 4-decenoate)

HMDB0039220
     RDKit          3D
Ethyl 4-decenoate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -5.4985    1.3511    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4828   -0.0382    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697   -0.8942    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064   -0.3141    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   -1.2394   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228   -0.6890    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -0.3754   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267    0.1751   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -0.7579   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440   -0.2555   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900   -0.9441   -1.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301    0.8989   -0.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185    1.3878    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800    0.4426    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6319    1.6104   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    2.0874    1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4025    1.5392   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614   -0.0310    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4365   -0.5358    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052   -1.0262   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607   -1.8879    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -0.3267    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957    0.7199    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126   -1.3527   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786   -2.2176    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -0.5493    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -0.5279   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    1.1585   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    0.3369    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -1.7882   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -0.7206   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    1.7000   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4258    2.3208    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    0.5615    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397    0.7742    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316   -0.5927    0.4563 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END
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3D SDF for HMDB0039220 (Ethyl 4-decenoate)


  Mrv0541 05061310562D          

 14 13  0  0  0  0            999 V2000
    5.3033   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  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  2  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  2  0  0  0  0
 14  4  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039220

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C\CCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8+

> <INCHI_KEY>
AWNIQMQADACLCJ-CMDGGOBGSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.80167406166936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (4E)-dec-4-enoate

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
3.729951141666666

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.035535127718576

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.111900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (4E)-dec-4-enoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039220 (Ethyl 4-decenoate)

HMDB0039220
     RDKit          3D
Ethyl 4-decenoate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -5.4985    1.3511    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4828   -0.0382    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697   -0.8942    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064   -0.3141    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   -1.2394   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228   -0.6890    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -0.3754   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267    0.1751   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -0.7579   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440   -0.2555   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900   -0.9441   -1.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301    0.8989   -0.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185    1.3878    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800    0.4426    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6319    1.6104   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    2.0874    1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4025    1.5392   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614   -0.0310    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4365   -0.5358    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052   -1.0262   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607   -1.8879    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -0.3267    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957    0.7199    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126   -1.3527   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786   -2.2176    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -0.5493    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -0.5279   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    1.1585   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    0.3369    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -1.7882   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -0.7206   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    1.7000   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4258    2.3208    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    0.5615    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397    0.7742    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316   -0.5927    0.4563 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END
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PDB for HMDB0039220 (Ethyl 4-decenoate)

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       9.899  -6.366   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104   0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.566  -5.596   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.566  -4.056   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.232  -3.286   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.232  -1.746   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.898  -0.976   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.898   0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.565   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.231   0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.897   1.334   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.897   2.874   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.564   0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   14                                                       
CONECT    5    3    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   14                                                  
CONECT   13   12                                                            
CONECT   14    4   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0039220 (Ethyl 4-decenoate)

COMPND    HMDB0039220
HETATM    1  C1  UNL     1      -5.498   1.351   0.149  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.483  -0.038   0.692  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.370  -0.894   0.142  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.006  -0.314   0.448  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.964  -1.239  -0.142  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.623  -0.689   0.148  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.185  -0.375  -0.847  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.527   0.175  -0.567  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.567  -0.758  -1.164  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.944  -0.255  -0.914  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.890  -0.944  -1.362  1.00  0.00           O  
HETATM   12  O2  UNL     1       4.230   0.899  -0.233  1.00  0.00           O  
HETATM   13  C11 UNL     1       5.519   1.388   0.012  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.380   0.443   0.808  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.632   1.610  -0.473  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.494   2.087   1.004  1.00  0.00           H  
HETATM   17  H3  UNL     1      -6.403   1.539  -0.468  1.00  0.00           H  
HETATM   18  H4  UNL     1      -5.461  -0.031   1.804  1.00  0.00           H  
HETATM   19  H5  UNL     1      -6.437  -0.536   0.413  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.505  -1.026  -0.939  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.461  -1.888   0.615  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.852  -0.327   1.554  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.896   0.720   0.122  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.113  -1.353  -1.241  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.079  -2.218   0.377  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.318  -0.549   1.169  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.151  -0.528  -1.865  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.645   1.159  -1.086  1.00  0.00           H  
HETATM   29  H15 UNL     1       1.673   0.337   0.506  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.415  -1.788  -0.832  1.00  0.00           H  
HETATM   31  H17 UNL     1       2.430  -0.721  -2.279  1.00  0.00           H  
HETATM   32  H18 UNL     1       6.039   1.700  -0.939  1.00  0.00           H  
HETATM   33  H19 UNL     1       5.426   2.321   0.611  1.00  0.00           H  
HETATM   34  H20 UNL     1       6.103   0.562   1.881  1.00  0.00           H  
HETATM   35  H21 UNL     1       7.440   0.774   0.670  1.00  0.00           H  
HETATM   36  H22 UNL     1       6.332  -0.593   0.456  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7    7   26
CONECT    7    8   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   32   33
CONECT   14   34   35   36
END
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SMILES for HMDB0039220 (Ethyl 4-decenoate)

CCCCC\C=C\CCC(=O)OCC
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INCHI for HMDB0039220 (Ethyl 4-decenoate)

InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl 4-decenoic acidGenerator
4-Decenoic acid, ethyl esterHMDB
DecasilateHMDB
Ethyl (4E)-4-decenoateHMDB
Ethyl (e)-4-decenoateHMDB
Ethyl 4E-decenoateHMDB
Ethyl ester(4E)-4-decenoic acidHMDB
Ethyl ester(e)-4-decenoic acidHMDB
Ethyl trans-4-decenoateHMDB
Ethyl trans-dec-4-enoateHMDB
FEMA 3642HMDB
Chemical FormulaC12H22O2
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
IUPAC Nameethyl (4E)-dec-4-enoate
Traditional Nameethyl (4E)-dec-4-enoate
CAS Registry Number76649-16-6
SMILES
CCCCC\C=C\CCC(=O)OCC
InChI Identifier
InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8+
InChI KeyAWNIQMQADACLCJ-CMDGGOBGSA-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
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point72.00 °C. @ 0.10 mm HgThe Good Scents Company Information System
Water Solubility5.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.633 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP4.77ALOGPS
logP3.73ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity60.11 m³·mol⁻¹ChemAxon
Polarizability24.8 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
DarkChem[M+H]+151.9831661259
DarkChem[M-H]-149.23531661259
DeepCCS[M+H]+148.82130932474
DeepCCS[M-H]-145.86330932474
DeepCCS[M-2H]-182.78130932474
DeepCCS[M+Na]+158.16430932474
AllCCS[M+H]+152.132859911
AllCCS[M+H-H2O]+148.432859911
AllCCS[M+NH4]+155.532859911
AllCCS[M+Na]+156.532859911
AllCCS[M-H]-154.032859911
AllCCS[M+Na-2H]-155.532859911
AllCCS[M+HCOO]-157.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl 4-decenoateCCCCC\C=C\CCC(=O)OCC1654.8Standard polar33892256
Ethyl 4-decenoateCCCCC\C=C\CCC(=O)OCC1345.0Standard non polar33892256
Ethyl 4-decenoateCCCCC\C=C\CCC(=O)OCC1412.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 4-decenoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9500000000-d50c7551a0e217f55d0e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 4-decenoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-decenoate 10V, Positive-QTOFsplash10-0002-1900000000-5385892e62a9f16206322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-decenoate 20V, Positive-QTOFsplash10-0f6t-6900000000-529d345c8b2c86bdfb172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-decenoate 40V, Positive-QTOFsplash10-052f-9100000000-baf0155c92776ee348b02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-decenoate 10V, Negative-QTOFsplash10-0f6t-1900000000-51c6f50272173bef7f822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-decenoate 20V, Negative-QTOFsplash10-0f6t-3900000000-4a726402058e9b43d1762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-decenoate 40V, Negative-QTOFsplash10-0007-9400000000-29e362372a5b8cf2e4a72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-decenoate 10V, Positive-QTOFsplash10-001j-9500000000-0371765fc147cf1ffa932021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-decenoate 20V, Positive-QTOFsplash10-0apl-9200000000-7c12bd786b8734f3e3d52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-decenoate 40V, Positive-QTOFsplash10-05o3-9000000000-a1d1fedac84e2f27ff022021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-decenoate 10V, Negative-QTOFsplash10-0udi-0900000000-439955a7a2adba8f9d882021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-decenoate 20V, Negative-QTOFsplash10-0f6t-1900000000-b66dac671e3a850152f92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-decenoate 40V, Negative-QTOFsplash10-014l-9100000000-5e164d1fe86c56e2a0652021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB018752
KNApSAcK IDNot Available
Chemspider ID4515095
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362583
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1004361
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.