Mrv0541 02241219572D          

 14 13  0  0  0  0            999 V2000
   -3.8959   -6.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814   -6.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670   -6.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525   -6.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -6.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -6.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909   -6.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054   -6.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199   -6.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343   -6.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -6.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054   -7.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633   -6.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777   -6.3938    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
  3  4  1  0  0  0  0
  4  5  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB018390

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+

> <INCHI_KEY>
UQPLEMTXCSYMEK-VQHVLOKHSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.895508922141502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
3.9638123316666665

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043343395513696

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
59.8809

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB018390

> <GENERIC_NAME>
2-Hexenyl hexanoate

$$$$