Mrv1652303202019012D          

 14 13  0  0  0  0            999 V2000
   -3.2632   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -5.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -3.9188    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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011707

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCOC(=O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3

> <INCHI_KEY>
NCDCLPBOMHPFCV-UHFFFAOYSA-N

> <FORMULA>
C12H24O2

> <MOLECULAR_WEIGHT>
200.3178

> <EXACT_MASS>
200.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.673895784044454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexyl hexanoate

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
4.169826528333333

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727861307893

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
58.918299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanoic acid, hexyl ester

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB011707

> <GENERIC_NAME>
Hexyl hexanoate

$$$$