Mrv1652305251818292D          

 11 10  0  0  0  0            999 V2000
 9965.3503 9965.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9966.0633 9965.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9966.7785 9965.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9967.4916 9965.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9968.2067 9965.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9966.7785 9964.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9964.6352 9965.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9963.9187 9965.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9963.0937 9965.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9962.3793 9965.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9961.6651 9965.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB004501

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-

> <INCHI_KEY>
LGTLDEUQCOJGFP-WAYWQWQTSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.504675382788637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.4741988766666667

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.030350684357151

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.23190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.38e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB004501

> <GENERIC_NAME>
Hex-cis-3-enyl propionate

$$$$