Mrv1652305251819342D          

 11 10  0  0  0  0            999 V2000
 9999.629010000.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.914410000.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.197610000.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.483010000.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.768510000.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1976 9999.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.343910000.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.057310000.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.772710000.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.488110000.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.201410000.6233    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB004508

> <DATABASE_NAME>
foodb

> <SMILES>
CCC\C=C\COC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h6-7H,3-5,8H2,1-2H3/b7-6+

> <INCHI_KEY>
LPWKTEHEFDVAQS-VOTSOKGWSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.797376594343348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-hex-2-en-1-yl propanoate

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.6301063366666666

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.040291113399117

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.07790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-hex-2-en-1-yl propanoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB004508

> <GENERIC_NAME>
Hex-trans-2-enyl propionate

$$$$