Mrv0541 02241220032D          

 16 15  0  0  0  0            999 V2000
   -5.0055   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055   -0.6191    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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016402

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h11-12H,3-10,13H2,1-2H3/b12-11+

> <INCHI_KEY>
DTCZJIDFDTTXSG-VAWYXSNFSA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.355

> <EXACT_MASS>
226.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.68031527410921

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
5.290120681333333

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.791525361395659

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
69.21360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016402

> <GENERIC_NAME>
Butyl 2-decenoate

$$$$