Mrv1572004251606112D          

 16 16  0  0  0  0            999 V2000
    1.4289    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.8579    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
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009493

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CO)C1CCCCCCCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O/c1-14(13-16)15-11-9-7-5-3-2-4-6-8-10-12-15/h14-16H,2-13H2,1H3

> <INCHI_KEY>
WKHTUDYDJUHYMK-UHFFFAOYSA-N

> <FORMULA>
C15H30O

> <MOLECULAR_WEIGHT>
226.404

> <EXACT_MASS>
226.229665586

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
29.261144714905146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-cyclododecylpropan-1-ol

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
4.994705951

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.68152528512089

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6259008402881223

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
70.7619

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-cyclododecylpropan-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Cyclododecaneethanol, .beta.-methyl-

> <CAS>
118562-73-5

$$$$