Mrv0541 05061311432D          

 12 11  0  0  0  0            999 V2000
   -0.1127   -3.1044    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
    0.6974   -2.9485    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  9  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 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019985

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCC(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O2/c1-4-5-6-7-8-9-10(11-2)12-3/h10H,4-9H2,1-3H3

> <INCHI_KEY>
BZOOCKAFKVYAOZ-UHFFFAOYSA-N

> <FORMULA>
C10H22O2

> <MOLECULAR_WEIGHT>
174.2805

> <EXACT_MASS>
174.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.041535051701494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-dimethoxyoctane

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.2769242056666656

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.993946512514199

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
51.1816

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-dimethoxyoctane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019985

> <GENERIC_NAME>
1,1-Dimethoxyoctane

$$$$