Mrv1533007131513432D          

 16 15  0  0  0  0            999 V2000
    1.5224   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2735   -2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1933   -3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6533   -0.5586    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
    2.8726   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB006110

> <DATABASE_NAME>
foodb

> <SMILES>
CCCC(=O)OCC(CC=C(C)C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O2/c1-6-7-14(15)16-10-13(12(4)5)9-8-11(2)3/h8,13H,4,6-7,9-10H2,1-3,5H3

> <INCHI_KEY>
ROJSUZRYGHOLJL-UHFFFAOYSA-N

> <FORMULA>
C14H24O2

> <MOLECULAR_WEIGHT>
224.344

> <EXACT_MASS>
224.177630013

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.377542997632567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl butanoate

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
3.9110435899999993

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033947874781819

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
68.5136

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl butanoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB006110

> <GENERIC_NAME>
Lavandulyl butyrate

$$$$