Mrv1652303202018592D          

 10  9  0  0  0  0            999 V2000
   -4.6775    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    0.4714    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
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001267

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3

> <INCHI_KEY>
AOGQPLXWSUTHQB-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.572729592870203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexyl acetate

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.1355846863333334

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993812176960734

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.4884

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001267

> <GENERIC_NAME>
Hexyl acetate

$$$$