Mrv1533007131513502D          

 14 14  0  0  0  0            999 V2000
   -1.3588    3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443    4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702    3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    2.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485    3.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009941

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCC1(C)OCC(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O2/c1-4-5-6-7-8-9-12(3)13-10-11(2)14-12/h11H,4-10H2,1-3H3

> <INCHI_KEY>
AEGTXRAMXBTODF-UHFFFAOYSA-N

> <FORMULA>
C12H24O2

> <MOLECULAR_WEIGHT>
200.322

> <EXACT_MASS>
200.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.27885437641968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-heptyl-2,4-dimethyl-1,3-dioxolane

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.7700370126666667

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.059373324778239

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
58.65320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-heptyl-2,4-dimethyl-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009941

> <GENERIC_NAME>
2-Nonanone propyleneglycol acetal

$$$$