Mrv0541 02241219222D          

 11 10  0  0  0  0            999 V2000
    1.4287   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014093

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)CCCC(C)CCO

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

> <INCHI_KEY>
PRNCMAKCNVRZFX-UHFFFAOYSA-N

> <FORMULA>
C10H22O

> <MOLECULAR_WEIGHT>
158.2811

> <EXACT_MASS>
158.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.971646186749517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7-dimethyloctan-1-ol

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.157634798666667

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.109798188842703

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8759742722002013

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.6361

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethyloctan-1-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014093

> <GENERIC_NAME>
Dihydrocitronellol

$$$$