Mrv0541 05061311502D          

 11 10  0  0  0  0            999 V2000
    0.6974   -2.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979   -4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279   -3.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -3.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475   -3.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -4.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977   -3.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377   -4.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478   -4.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879   -4.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0178   -3.5722    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
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020165

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCC(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C9H20O2/c1-4-5-6-7-8-9(10-2)11-3/h9H,4-8H2,1-3H3

> <INCHI_KEY>
BBMCNYFBAIUERL-UHFFFAOYSA-N

> <FORMULA>
C9H20O2

> <MOLECULAR_WEIGHT>
160.2539

> <EXACT_MASS>
160.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.218123200617104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-dimethoxyheptane

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.8323555406666667

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9939465125141527

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
46.580600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-dimethoxyheptane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB020165

> <GENERIC_NAME>
1,1-Dimethoxyheptane

$$$$