Mrv1533007131513422D          

 13 12  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025965

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCC(C)(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O/c1-4-5-6-7-8-9-10-12(2,3)11-13/h13H,4-11H2,1-3H3

> <INCHI_KEY>
OSJLCOMCKUOKDD-UHFFFAOYSA-N

> <FORMULA>
C12H26O

> <MOLECULAR_WEIGHT>
186.339

> <EXACT_MASS>
186.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.109075836861308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dimethyldecan-1-ol

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.215707612333334

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.999729653294832

> <JCHEM_PKA_STRONGEST_BASIC>
-1.48671824964884

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
58.6106

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dimethyldecan-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,2-Dimethyldecan-1-ol

$$$$