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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:04:23 UTC

Update Date

2022-03-07 02:55:31 UTC

HMDB ID

HMDB0037814

Secondary Accession Numbers

HMDB37814

Metabolite Identification

Common Name

2-Propenyl cyclohexanepentanoate

Description

2-Propenyl cyclohexanepentanoate 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 2-Propenyl cyclohexanepentanoate.

Structure

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

HMDB0037814
     RDKit          3D
2-Propenyl cyclohexanepentanoate
 40 40  0  0  0  0  0  0  0  0999 V2000
    6.9277   -0.4590    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2743   -0.1521   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    1.0055   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679    0.5921   -0.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019   -0.2648    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969   -0.7074    1.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -0.5961   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    0.6659   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    0.5246   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -0.4623   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -0.4628   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089    0.9172   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181    0.8042   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853    0.3128    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099   -0.8606    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196   -1.4431    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5896   -1.3272    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8769    0.0704    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805   -0.7375   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778    1.7156   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757    1.5260    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739   -1.3836    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536   -1.0021   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    1.0667    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254    1.4044   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842    0.2884   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695    1.5288   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -0.1681    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -1.4551   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -0.7159   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    1.5207   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629    1.3842    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948    0.1313   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.8445   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287    1.1392    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0711    0.0658    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718   -1.6508    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205   -0.5847    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193   -1.6927   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497   -2.3825    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  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  1  0
 15 16  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
M  END

  Mrv0541 05061310012D          

 16 16  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037814

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCOC(=O)CCCCC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O2/c1-2-12-16-14(15)11-7-6-10-13-8-4-3-5-9-13/h2,13H,1,3-12H2

> <INCHI_KEY>
NDXGAVFJHHVIQN-UHFFFAOYSA-N

> <FORMULA>
C14H24O2

> <MOLECULAR_WEIGHT>
224.3392

> <EXACT_MASS>
224.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.54939117699113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
prop-2-en-1-yl 5-cyclohexylpentanoate

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.289607860666666

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043324111273562

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
66.1558

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-yl 5-cyclohexylpentanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037814
     RDKit          3D
2-Propenyl cyclohexanepentanoate
 40 40  0  0  0  0  0  0  0  0999 V2000
    6.9277   -0.4590    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2743   -0.1521   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    1.0055   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679    0.5921   -0.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019   -0.2648    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969   -0.7074    1.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -0.5961   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    0.6659   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    0.5246   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -0.4623   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -0.4628   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089    0.9172   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181    0.8042   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853    0.3128    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099   -0.8606    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196   -1.4431    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5896   -1.3272    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8769    0.0704    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805   -0.7375   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778    1.7156   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757    1.5260    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739   -1.3836    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536   -1.0021   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    1.0667    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254    1.4044   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842    0.2884   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695    1.5288   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -0.1681    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -1.4551   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -0.7159   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    1.5207   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629    1.3842    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948    0.1313   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.8445   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287    1.1392    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0711    0.0658    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718   -1.6508    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205   -0.5847    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193   -1.6927   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497   -2.3825    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  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  1  0
 15 16  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  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       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   12                                                       
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3    9                                                       
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8    4   13                                                       
CONECT    9    5   13                                                       
CONECT   10    6   13                                                       
CONECT   11    7   14                                                       
CONECT   12    2   16                                                       
CONECT   13    8    9   10                                                  
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   12   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0037814
HETATM    1  C1  UNL     1       6.928  -0.459   0.821  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.274  -0.152  -0.275  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.353   1.006  -0.348  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.068   0.592  -0.669  1.00  0.00           O  
HETATM    5  C4  UNL     1       3.302  -0.265   0.098  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.797  -0.707   1.163  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.943  -0.596  -0.399  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.126   0.666  -0.318  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.282   0.525  -0.790  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.112  -0.462  -0.024  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.497  -0.463  -0.660  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.109   0.917  -0.591  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.618   0.804  -0.552  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.985   0.313   0.851  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.110  -0.861   1.220  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.420  -1.443   0.002  1.00  0.00           C  
HETATM   17  H1  UNL     1       7.590  -1.327   0.800  1.00  0.00           H  
HETATM   18  H2  UNL     1       6.877   0.070   1.756  1.00  0.00           H  
HETATM   19  H3  UNL     1       6.381  -0.737  -1.177  1.00  0.00           H  
HETATM   20  H4  UNL     1       5.678   1.716  -1.165  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.376   1.526   0.636  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.474  -1.384   0.232  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.054  -1.002  -1.413  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.188   1.067   0.690  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.625   1.404  -1.001  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.284   0.288  -1.877  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.769   1.529  -0.690  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.141  -0.168   1.045  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.674  -1.455  -0.129  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.348  -0.716  -1.725  1.00  0.00           H  
HETATM   31  H15 UNL     1      -2.861   1.521  -1.497  1.00  0.00           H  
HETATM   32  H16 UNL     1      -2.763   1.384   0.353  1.00  0.00           H  
HETATM   33  H17 UNL     1      -4.995   0.131  -1.325  1.00  0.00           H  
HETATM   34  H18 UNL     1      -5.001   1.845  -0.702  1.00  0.00           H  
HETATM   35  H19 UNL     1      -4.729   1.139   1.544  1.00  0.00           H  
HETATM   36  H20 UNL     1      -6.071   0.066   0.920  1.00  0.00           H  
HETATM   37  H21 UNL     1      -4.772  -1.651   1.627  1.00  0.00           H  
HETATM   38  H22 UNL     1      -3.320  -0.585   1.931  1.00  0.00           H  
HETATM   39  H23 UNL     1      -4.219  -1.693  -0.734  1.00  0.00           H  
HETATM   40  H24 UNL     1      -2.950  -2.382   0.282  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3   19
CONECT    3    4   20   21
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   16   30
CONECT   12   13   31   32
CONECT   13   14   33   34
CONECT   14   15   35   36
CONECT   15   16   37   38
CONECT   16   39   40
END

HMDB0037814
     RDKit          3D
2-Propenyl cyclohexanepentanoate
 40 40  0  0  0  0  0  0  0  0999 V2000
    6.9277   -0.4590    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2743   -0.1521   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    1.0055   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679    0.5921   -0.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019   -0.2648    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969   -0.7074    1.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -0.5961   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    0.6659   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    0.5246   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -0.4623   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -0.4628   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089    0.9172   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181    0.8042   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853    0.3128    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099   -0.8606    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196   -1.4431    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5896   -1.3272    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8769    0.0704    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805   -0.7375   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778    1.7156   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757    1.5260    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739   -1.3836    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536   -1.0021   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    1.0667    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254    1.4044   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842    0.2884   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695    1.5288   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -0.1681    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -1.4551   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -0.7159   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    1.5207   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629    1.3842    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948    0.1313   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.8445   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287    1.1392    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0711    0.0658    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718   -1.6508    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205   -0.5847    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193   -1.6927   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497   -2.3825    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  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  1  0
 15 16  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Propenyl cyclohexanepentanoic acid	Generator
2-Propen-1-yl cyclohexanepentanoate	HMDB
2-Propen-1-yl cyclohexanevalerate	HMDB
Allyl 5-cyclohexylpentanoate	HMDB
Allyl cyclohexanepentanoate	HMDB
Allyl cyclohexanevalerate	HMDB
Allyl cyclohexylvalerate	HMDB
Allyl hexahydrophenylvalerate	HMDB
Cyclohexanepentanoic acid, 2-propenyl ester	HMDB
Cyclohexanevaleric acid, allyl ester	HMDB
FEMA 2027	HMDB

Chemical Formula

C₁₄H₂₄O₂

Average Molecular Weight

224.3392

Monoisotopic Molecular Weight

224.177630012

IUPAC Name

prop-2-en-1-yl 5-cyclohexylpentanoate

Traditional Name

prop-2-en-1-yl 5-cyclohexylpentanoate

CAS Registry Number

7493-68-7

SMILES

C=CCOC(=O)CCCCC1CCCCC1

InChI Identifier

InChI=1S/C14H24O2/c1-2-12-16-14(15)11-7-6-10-13-8-4-3-5-9-13/h2,13H,1,3-12H2

InChI Key

NDXGAVFJHHVIQN-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty 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 homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0037814)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037814)

Source

Endogenous

Endogenous (HMDB: HMDB0037814)

Animal

Animal (HMDB: HMDB0037814)

Exogenous

Food

Food (HMDB: HMDB0037814)

Exogenous (HMDB: HMDB0037814)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037814)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037814)

Lipid metabolism pathway (HMDB: HMDB0037814)

Biochemical process

Lipid transport (HMDB: HMDB0037814)

Role

Biological role

Energy source (HMDB: HMDB0037814)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037814)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037814)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	119.00 °C. @ 1.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.72 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.100 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	5.04	ALOGPS
logP	4.29	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-7	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	8	ChemAxon
Refractivity	66.16 m³·mol⁻¹	ChemAxon
Polarizability	27.55 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	154.868	31661259
DarkChem	[M-H]-	153.078	31661259
DeepCCS	[M+H]+	155.819	30932474
DeepCCS	[M-H]-	153.153	30932474
DeepCCS	[M-2H]-	188.613	30932474
DeepCCS	[M+Na]+	163.699	30932474
AllCCS	[M+H]+	156.1	32859911
AllCCS	[M+H-H2O]+	152.6	32859911
AllCCS	[M+NH4]+	159.4	32859911
AllCCS	[M+Na]+	160.4	32859911
AllCCS	[M-H]-	160.5	32859911
AllCCS	[M+Na-2H]-	161.3	32859911
AllCCS	[M+HCOO]-	162.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Propenyl cyclohexanepentanoate	C=CCOC(=O)CCCCC1CCCCC1	1993.6	Standard polar	33892256
2-Propenyl cyclohexanepentanoate	C=CCOC(=O)CCCCC1CCCCC1	1607.4	Standard non polar	33892256
2-Propenyl cyclohexanepentanoate	C=CCOC(=O)CCCCC1CCCCC1	1671.0	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 - 2-Propenyl cyclohexanepentanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-9800000000-f89c227271fbc841ae9e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenyl cyclohexanepentanoate 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 - 2-Propenyl cyclohexanepentanoate 10V, Positive-QTOF	splash10-004l-7790000000-14dda14931d84a9edbb3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanepentanoate 20V, Positive-QTOF	splash10-0006-9300000000-35f3cdd6fc57b5490a75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanepentanoate 40V, Positive-QTOF	splash10-0006-9200000000-45fe2f7afec42a821ce5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanepentanoate 10V, Negative-QTOF	splash10-00xr-3980000000-5a351a11f26dde87c939	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanepentanoate 20V, Negative-QTOF	splash10-00lr-2910000000-c1780574f24c25353df7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanepentanoate 40V, Negative-QTOF	splash10-05n3-9400000000-67335eae8828f7c6d106	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanepentanoate 10V, Negative-QTOF	splash10-00e9-0590000000-c8c29e3c52646b864d8d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanepentanoate 20V, Negative-QTOF	splash10-00xr-4960000000-0c3c67d89d99c66bde69	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanepentanoate 40V, Negative-QTOF	splash10-0a4l-9400000000-92782f6ac867a3f5ce50	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanepentanoate 10V, Positive-QTOF	splash10-004i-5950000000-0ec466dd49cd3a6806f0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanepentanoate 20V, Positive-QTOF	splash10-0536-9100000000-100725fb15523ba1197f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanepentanoate 40V, Positive-QTOF	splash10-0535-9200000000-39f2aabb52cb5398543f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB016959

KNApSAcK ID

Not Available

Chemspider ID

55336

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61407

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1002771

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 2-Propenyl cyclohexanepentanoate (HMDB0037814)

MOL for HMDB0037814 (2-Propenyl cyclohexanepentanoate)

3D MOL for HMDB0037814 (2-Propenyl cyclohexanepentanoate)

3D SDF for HMDB0037814 (2-Propenyl cyclohexanepentanoate)

3D-SDF for HMDB0037814 (2-Propenyl cyclohexanepentanoate)

PDB for HMDB0037814 (2-Propenyl cyclohexanepentanoate)

3D PDB for HMDB0037814 (2-Propenyl cyclohexanepentanoate)

SMILES for HMDB0037814 (2-Propenyl cyclohexanepentanoate)

INCHI for HMDB0037814 (2-Propenyl cyclohexanepentanoate)

Structure for HMDB0037814 (2-Propenyl cyclohexanepentanoate)

3D Structure for HMDB0037814 (2-Propenyl cyclohexanepentanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra