Mrv1652306031607512D          

 17 19  0  0  0  0            999 V2000
    0.3818   -0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501    1.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    2.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946    1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    2.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044190

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)C2CCC1(C)C(C2)C1CCC(O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O/c1-15(2)12-8-9-16(15,3)14(10-12)11-4-6-13(17)7-5-11/h11-14,17H,4-10H2,1-3H3

> <INCHI_KEY>
LFHQKYSBKVWWOS-UHFFFAOYSA-N

> <FORMULA>
C16H28O

> <MOLECULAR_WEIGHT>
236.399

> <EXACT_MASS>
236.214015522

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
29.432738452708737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
3.7221373743333337

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.082510400448648

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4505099508437613

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
71.1673

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol

> <CAS>
66072-32-0

$$$$