Mrv1652307232020032D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2375   -0.7145    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3429

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3

> <INCHI_KEY>
QWTDNUCVQCZILF-UHFFFAOYSA-N

> <FORMULA>
C5H12

> <MOLECULAR_WEIGHT>
72.1488

> <EXACT_MASS>
72.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
10.088682197750112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbutane

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.5290196590000003

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
24.754800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopentane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3429

> <NAME>
Isopentane

> <CAS>
78-78-4

> <SYNONYMS>
(CH3)2CH-CH2-CH3; 1,1,2-Trimethylethane; 1,1-dimethylpropane; 2-Methylbutane; Dimethylethylmethane; Ethyldimethylmethane; Exxsol isopentane; Iso-C5H12; Iso-pentane; Isoamylhydride; Methylbutane; R-601a

> <TYPES>
Organic Compound; Solvent; Gasoline Additive/Component; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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