Mrv0541 05061306272D          

 18 17  0  0  0  0            999 V2000
    5.0605   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4921   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009574

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCC(=O)OCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2/h3-15H2,1-2H3

> <INCHI_KEY>
DGPNTCACXCHFDI-UHFFFAOYSA-N

> <FORMULA>
C16H32O2

> <MOLECULAR_WEIGHT>
256.4241

> <EXACT_MASS>
256.240230268

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.10108459215801

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexyl decanoate

> <ALOGPS_LOGP>
6.52

> <JCHEM_LOGP>
5.948101188333332

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727874416183

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
77.32229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl decanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB009574

> <GENERIC_NAME>
Hexyl decanoate

$$$$