Mrv1652303202018592D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
M  END
> <DATABASE_ID>
CHEM004017

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3

> <INCHI_KEY>
DKGAVHZHDRPRBM-UHFFFAOYSA-N

> <FORMULA>
C4H10O

> <MOLECULAR_WEIGHT>
74.1216

> <EXACT_MASS>
74.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
8.938792591666179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropan-2-ol

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.5353825790000001

> <ALOGPS_LOGS>
0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.086988764524413

> <JCHEM_PKA_STRONGEST_BASIC>
-1.448551114397021

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
22.0669

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-propanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
tert-Butyl alcohol

> <CAS>
75-65-0

> <SYNONYMS>
2-Methylpropan-2-ol; 2-methylpropan-2-ol; t-Butanol

$$$$