Mrv1572004191603382D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012802

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3

> <INCHI_KEY>
PKXHXOTZMFCXSH-UHFFFAOYSA-N

> <FORMULA>
C6H12

> <MOLECULAR_WEIGHT>
84.162

> <EXACT_MASS>
84.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.1121378577085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3-dimethylbut-1-ene

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.5250787926666667

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
29.274

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-dimethyl-1-butene

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Butene, 3,3-dimethyl-

> <CAS>
558-37-2

> <SYNONYMS>
3,3-Dimethyl-1-butene; 3,3-dimethylbut-1-ene

$$$$