Mrv0541 02241216542D          

 10  9  0  0  0  0            999 V2000
   -0.6807    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -1.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019    1.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020377

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3/b6-5-

> <INCHI_KEY>
VTSFIPHRNAESED-WAYWQWQTSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.425112603766497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (3Z)-hex-3-enoate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.951676481666666

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.078807425976818

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
41.7079

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (3Z)-hex-3-enoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB020377

> <GENERIC_NAME>
Ethyl (E)-3-hexenoate

$$$$