Mrv0541 05061308022D          

 13 12  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013268

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC\C=C/C=C/C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h7-10H,3-6H2,1-2H3/b8-7-,10-9+

> <INCHI_KEY>
SFHSEXGIVSBRRK-UQGDGPGGSA-N

> <FORMULA>
C11H18O2

> <MOLECULAR_WEIGHT>
182.2594

> <EXACT_MASS>
182.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.563566125784185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E,4Z)-deca-2,4-dienoate

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
3.604300009999999

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.798422936724042

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.45660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,4Z)-deca-2,4-dienoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013268

> <GENERIC_NAME>
Methyl (2E,4Z)-decadienoate

$$$$