Mrv0541 02241219552D          

 13 12  0  0  0  0            999 V2000
   -3.9325   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -0.2059    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
M  END
> <DATABASE_ID>
FDB016347

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-8H2,1-2H3/b10-9+

> <INCHI_KEY>
VVBWOSGRZNCEBX-MDZDMXLPSA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.2753

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.592550549826388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
3.9662216666666663

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.783943682871981

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.34000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016347

> <GENERIC_NAME>
Methyl 2-decenoate

$$$$