Mrv0541 02241220242D          

 13 12  0  0  0  0            999 V2000
   -0.7832    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -0.6187    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
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012007

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCC(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-4-5-6-7-8-9-10(2)13-11(3)12/h10H,4-9H2,1-3H3

> <INCHI_KEY>
GSUGVJOUDSLEBL-UHFFFAOYSA-N

> <FORMULA>
C11H22O2

> <MOLECULAR_WEIGHT>
186.2912

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.336872764463823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
nonan-2-yl acetate

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
3.4412970409999994

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.001964575881938

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.1092

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonan-2-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012007

> <GENERIC_NAME>
2-Nonyl acetate

$$$$