Mrv0541 02241219132D          

 13 12  0  0  0  0            999 V2000
    0.3085   -0.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060   -1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060   -1.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017575

> <DATABASE_NAME>
foodb

> <SMILES>
CC\C=C/CCOC(=O)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6-

> <INCHI_KEY>
JKKGTSUICJWEKB-SREVYHEPSA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.2753

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.05123907105508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-hex-3-en-1-yl 2-methylbutanoate

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.46175382

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.069131912182043

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.407399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-hex-3-en-1-yl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB017575

> <GENERIC_NAME>
cis-3-Hexenyl 2-methylbutanoate

$$$$