Mrv1652306031609062D          

 22 24  0  0  0  0            999 V2000
   -1.2514    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246    3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    4.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    4.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390    4.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015    4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382    3.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    4.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316    3.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451    3.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    4.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    4.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976    5.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5255    5.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 14  1  1  0  0  0  0
 14 12  2  0  0  0  0
 15  2  1  0  0  0  0
 15 13  2  0  0  0  0
 16  6  2  0  0  0  0
 16 12  1  0  0  0  0
 17  7  2  0  0  0  0
 17 13  1  0  0  0  0
 18  8  2  0  0  0  0
 18 14  1  0  0  0  0
 19  9  2  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011074

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(=CC=C1O)C1(CCCCC1)C1=CC=C(O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O2/c1-14-12-16(6-8-18(14)21)20(10-4-3-5-11-20)17-7-9-19(22)15(2)13-17/h6-9,12-13,21-22H,3-5,10-11H2,1-2H3

> <INCHI_KEY>
SVOBELCYOCEECO-UHFFFAOYSA-N

> <FORMULA>
C20H24O2

> <MOLECULAR_WEIGHT>
296.41

> <EXACT_MASS>
296.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.56228518425259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
5.941798286999999

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.726146378973132

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.117242309467903

> <JCHEM_PKA_STRONGEST_BASIC>
-5.448342890636302

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
101.3583

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-[1-(4-Hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol

> <CAS>
2362-14-3

> <SYNONYMS>
4,4'-cyclohexylidenedi-o-cresol

$$$$