Mrv0541 02241215192D          

 16 15  0  0  0  0            999 V2000
    2.1436    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB018005

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10-

> <INCHI_KEY>
ZSBOMYJPSRFZAL-RAXLEYEMSA-N

> <FORMULA>
C14H24O2

> <MOLECULAR_WEIGHT>
224.3392

> <EXACT_MASS>
224.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.627011299804128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dien-1-yl butanoate

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
4.088613218333333

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043254283144128

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
69.56150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dien-1-yl butanoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB018005

> <GENERIC_NAME>
Geranyl butyrate

$$$$