10045
  Mrv0541 02241223092D          

  7  6  0  0  1  0            999 V2000
    3.7935   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01341

> <DATABASE_NAME>
YMDB

> <SMILES>
CC(O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O/c1-5(7)6(2,3)4/h5,7H,1-4H3

> <INCHI_KEY>
DFOXKPDFWGNLJU-UHFFFAOYSA-N

> <FORMULA>
C6H14O

> <MOLECULAR_WEIGHT>
102.1748

> <EXACT_MASS>
102.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.652048700318383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3-dimethylbutan-2-ol

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.5203019819999999

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.701507953858457

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1797604209823103

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
30.822400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-dimethyl-2-butanol

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01341

> <GENERIC_NAME>
3,3-Dimethyl-2-butanol

> <SYNONYMS>
(CH3)3CCH(CH3)OH; 2-Butanol, 3, 3-dimethyl-; 2,2-Dimethyl-3-butanol; 3, 3-Dimethyl-2-butanol; 3,3-dimethylbutan-2-ol; 3,3-Dimethylbutane-2-ol; Pinacolyl alcohol; Pinacolyl alcohol-tert-butyl methylcarbinol; tert-Butyl Methyl carbinol

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