Mrv1652306031606482D          

 13 13  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043303

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CO)CCCC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O/c1-11(10-13)6-5-9-12-7-3-2-4-8-12/h11-13H,2-10H2,1H3

> <INCHI_KEY>
IDGMBCFBOMJIMX-UHFFFAOYSA-N

> <FORMULA>
C12H24O

> <MOLECULAR_WEIGHT>
184.323

> <EXACT_MASS>
184.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
24.048211153156092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-cyclohexyl-2-methylpentan-1-ol

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
3.6609999560000004

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.418322874716356

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7410255745990657

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
56.9589

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-cyclohexyl-2-methylpentan-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
5-cyclohexyl-2-methylpentan-1-ol

> <CAS>
1141487-54-8

$$$$