Mrv1533004161502032D          

  6  5  0  0  0  0            999 V2000
    2.4750   -0.0000    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
    1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   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
    0.0000    0.0000    0.0000 C   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
  5  6  3  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009457

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3

> <INCHI_KEY>
CEBKHWWANWSNTI-UHFFFAOYSA-N

> <FORMULA>
C5H8O

> <MOLECULAR_WEIGHT>
84.118

> <EXACT_MASS>
84.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.497568994582258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbut-3-yn-2-ol

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
0.40665767033333333

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.321555176172279

> <JCHEM_PKA_STRONGEST_BASIC>
-2.658151765942244

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
24.8985

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-butyn-2-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Methyl-3-butyn-2-ol

> <CAS>
115-19-5

> <SYNONYMS>
2-methylbut-3-yn-2-ol; 3-Butyn-2-ol, 2-methyl-

$$$$