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Showing metabocard for Hept-2-en-1-yl isovalerate (HMDB0303232)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:22:53 UTC
Update Date2021-09-24 00:22:54 UTC
HMDB IDHMDB0303232
Secondary Accession NumbersNone
Metabolite Identification
Common NameHept-2-en-1-yl isovalerate
Description2-(propan-2-yl)non-4-enoate belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on 2-(propan-2-yl)non-4-enoate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303232 (Hept-2-en-1-yl isovalerate)


  Mrv1533007151515362D          

 14 13  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  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  2  0  0  0  0
  8  9  1  4  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  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 12  1  0  0  0  0
M  CHG  1  14  -1
M  END
Download

3D MOL for HMDB0303232 (Hept-2-en-1-yl isovalerate)

HMDB0303232
     RDKit          3D
Hept-2-en-1-yl isovalerate
 35 34  0  0  0  0  0  0  0  0999 V2000
    4.4827   -1.5559   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -0.2864   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121    0.0161    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    1.2221    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    1.2379    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980    0.3221   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    0.5835   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -0.3781    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -0.2141    1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565    0.8236    2.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -1.2186    2.5502 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.3415   -0.3362   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    0.9970    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432   -0.8647   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093   -2.3968   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -1.5366    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250   -1.6150   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    0.5688   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -0.4188   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3173    0.2216    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -0.8886    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132    2.1051    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    1.5186    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912    2.2231    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827   -0.6741   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273    1.6354   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658    0.3749   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293   -1.4063    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803   -1.0642    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690    1.7139    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    1.3864   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9529    0.9151    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124   -1.9919   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5820   -0.5452   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -0.4737   -2.2780 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  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 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
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
M  CHG  1  11  -1
M  END
Download

3D SDF for HMDB0303232 (Hept-2-en-1-yl isovalerate)


  Mrv1533007151515362D          

 14 13  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  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  2  0  0  0  0
  8  9  1  4  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  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 12  1  0  0  0  0
M  CHG  1  14  -1
M  END
> <DATABASE_ID>
HMDB0303232

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC=CCC(C(C)C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-4-5-6-7-8-9-11(10(2)3)12(13)14/h7-8,10-11H,4-6,9H2,1-3H3,(H,13,14)/p-1

> <INCHI_KEY>
ZCECLCUTNXLMPZ-UHFFFAOYSA-M

> <FORMULA>
C12H21O2

> <MOLECULAR_WEIGHT>
197.299

> <EXACT_MASS>
197.154703496

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
23.811055686038987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(propan-2-yl)non-4-enoate

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
4.057254505666667

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.19303587618351

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
70.55440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropylnon-4-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303232 (Hept-2-en-1-yl isovalerate)

HMDB0303232
     RDKit          3D
Hept-2-en-1-yl isovalerate
 35 34  0  0  0  0  0  0  0  0999 V2000
    4.4827   -1.5559   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -0.2864   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121    0.0161    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    1.2221    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    1.2379    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980    0.3221   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    0.5835   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -0.3781    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -0.2141    1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565    0.8236    2.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -1.2186    2.5502 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.3415   -0.3362   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    0.9970    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432   -0.8647   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093   -2.3968   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -1.5366    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250   -1.6150   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    0.5688   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -0.4188   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3173    0.2216    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -0.8886    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132    2.1051    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    1.5186    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912    2.2231    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827   -0.6741   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273    1.6354   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658    0.3749   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293   -1.4063    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803   -1.0642    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690    1.7139    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    1.3864   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9529    0.9151    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124   -1.9919   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5820   -0.5452   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -0.4737   -2.2780 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  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 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
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
M  CHG  1  11  -1
M  END
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PDB for HMDB0303232 (Hept-2-en-1-yl isovalerate)

HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.310  -4.001   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O-1
CONECT    1    4                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   11                                                       
CONECT   10    2    3   11                                                  
CONECT   11    9   10   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0303232 (Hept-2-en-1-yl isovalerate)

COMPND    HMDB0303232
HETATM    1  C1  UNL     1       4.483  -1.556  -0.676  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.634  -0.286  -0.590  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.312   0.016   0.846  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.480   1.222   1.025  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.121   1.238   0.522  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.398   0.322  -0.053  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.026   0.583  -0.503  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.902  -0.378   0.232  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.818  -0.214   1.697  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.357   0.824   2.223  1.00  0.00           O  
HETATM   11  O2  UNL     1      -2.253  -1.219   2.550  1.00  0.00           O1-
HETATM   12  C10 UNL     1      -3.342  -0.336  -0.170  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.994   0.997   0.041  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.543  -0.865  -1.580  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.809  -2.397  -0.437  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.269  -1.537   0.113  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.925  -1.615  -1.670  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.202   0.569  -1.050  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.751  -0.419  -1.185  1.00  0.00           H  
HETATM   20  H6  UNL     1       4.317   0.222   1.329  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.913  -0.889   1.362  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.013   2.105   0.537  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.424   1.519   2.121  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.591   2.223   0.653  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.783  -0.674  -0.207  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.227   1.635  -0.334  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.066   0.375  -1.586  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.529  -1.406   0.005  1.00  0.00           H  
HETATM   29  H15 UNL     1      -3.880  -1.064   0.498  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.369   1.714   0.606  1.00  0.00           H  
HETATM   31  H17 UNL     1      -4.287   1.386  -0.956  1.00  0.00           H  
HETATM   32  H18 UNL     1      -4.953   0.915   0.622  1.00  0.00           H  
HETATM   33  H19 UNL     1      -3.512  -1.992  -1.526  1.00  0.00           H  
HETATM   34  H20 UNL     1      -4.582  -0.545  -1.879  1.00  0.00           H  
HETATM   35  H21 UNL     1      -2.786  -0.474  -2.278  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    6   24
CONECT    6    7   25
CONECT    7    8   26   27
CONECT    8    9   12   28
CONECT    9   10   10   11
CONECT   12   13   14   29
CONECT   13   30   31   32
CONECT   14   33   34   35
END
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SMILES for HMDB0303232 (Hept-2-en-1-yl isovalerate)

CCCCC=CCC(C(C)C)C([O-])=O
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INCHI for HMDB0303232 (Hept-2-en-1-yl isovalerate)

InChI=1S/C12H22O2/c1-4-5-6-7-8-9-11(10(2)3)12(13)14/h7-8,10-11H,4-6,9H2,1-3H3,(H,13,14)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(Propan-2-yl)non-4-enoic acidGenerator
Hept-2-en-1-yl isovaleric acidGenerator
Chemical FormulaC12H21O2
Average Molecular Weight197.299
Monoisotopic Molecular Weight197.154703496
IUPAC Name2-(propan-2-yl)non-4-enoate
Traditional Name2-isopropylnon-4-enoate
CAS Registry NumberNot Available
SMILES
CCCCC=CCC(C(C)C)C([O-])=O
InChI Identifier
InChI=1S/C12H22O2/c1-4-5-6-7-8-9-11(10(2)3)12(13)14/h7-8,10-11H,4-6,9H2,1-3H3,(H,13,14)/p-1
InChI KeyZCECLCUTNXLMPZ-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Methyl-branched fatty acid
  • Branched fatty acid
  • Unsaturated fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
ProcessNot Available
RoleNot 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
logP4.64ALOGPS
logP4.06ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)5.19ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity70.55 m³·mol⁻¹ChemAxon
Polarizability23.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+150.91432859911
AllCCS[M+H-H2O]+147.16632859911
AllCCS[M+Na]+155.40432859911
AllCCS[M+NH4]+154.432859911
AllCCS[M-H]-150.96832859911
AllCCS[M+Na-2H]-152.32732859911
AllCCS[M+HCOO]-153.91632859911
DeepCCS[M+H]+153.35330932474
DeepCCS[M-H]-149.38430932474
DeepCCS[M-2H]-186.09330932474
DeepCCS[M+Na]+162.16830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hept-2-en-1-yl isovalerate 10V, Positive-QTOFsplash10-0002-0900000000-74ec5fcdb806dcc658df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hept-2-en-1-yl isovalerate 20V, Positive-QTOFsplash10-0002-2900000000-f2685ad1e11ab2b559772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hept-2-en-1-yl isovalerate 40V, Positive-QTOFsplash10-052f-9100000000-8ad85a355947db2eaa062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hept-2-en-1-yl isovalerate 10V, Negative-QTOFsplash10-0f6t-0900000000-acfccf98c686214cb3c62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hept-2-en-1-yl isovalerate 20V, Negative-QTOFsplash10-0udi-0900000000-f76dd70b0454ef5609ca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hept-2-en-1-yl isovalerate 40V, Negative-QTOFsplash10-0zg0-7900000000-2f1c96aae9e12d76ee9f2016-08-03Wishart 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 IDFDB009553
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53436599
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