Mrv1652305261923582D          

 11 10  0  0  0  0            999 V2000
    2.1160   -2.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -2.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -1.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    1.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551   -0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805   -0.8359    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
  2  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014361

> <DATABASE_NAME>
foodb

> <SMILES>
CCC(C)(O)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3

> <INCHI_KEY>
DLHQZZUEERVIGQ-UHFFFAOYSA-N

> <FORMULA>
C10H22O

> <MOLECULAR_WEIGHT>
158.2811

> <EXACT_MASS>
158.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
20.713756941154088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7-dimethyloctan-3-ol

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.201152460333333

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.094182891020683

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0080044034675524

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.4665

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-octanol, 3,7-dimethyl-

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014361

> <GENERIC_NAME>
(±)-3,7-Dimethyl-3-octanol

$$$$