Mrv0541 02241212012D          

 11 11  0  0  0  0            999 V2000
    0.7272    0.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024   -0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502   -0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    2.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918   -1.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329   -1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073   -2.0132    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  7  1  0  0  0  0
  2 10  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019632

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=CCC(CCO)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,9,11H,5-7H2,1-3H3

> <INCHI_KEY>
NPGPPCSBEMHHCR-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.01230612144757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethan-1-ol

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
1.9862583010000001

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.230898496394797

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8230049976769154

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
48.5056

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019632

> <GENERIC_NAME>
xi-Campholenic alcohol

$$$$