Mrv0541 02241219222D          

 14 13  0  0  0  0            999 V2000
   -4.2900   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -0.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900   -0.6205    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  1  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016351

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCC\C=C\C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h10-11H,3-9H2,1-2H3/b11-10+

> <INCHI_KEY>
GNJARWZWODMTDR-ZHACJKMWSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.609751417516396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2E)-dec-2-enoate

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
4.323029621333333

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.790992610887058

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.088600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2E)-dec-2-enoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016351

> <GENERIC_NAME>
Ethyl 2-decenoate

$$$$