Mrv0541 02241205092D          

  6  5  0  0  0  0            999 V2000
    0.1105   -1.2375    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
    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 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
  3  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2407

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3

> <INCHI_KEY>
HNRMPXKDFBEGFZ-UHFFFAOYSA-N

> <FORMULA>
C6H14

> <MOLECULAR_WEIGHT>
86.1754

> <EXACT_MASS>
86.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.857892318841014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dimethylbutane

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
2.829066779

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
29.2299

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dimethylbutane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2407

> <NAME>
2,2-Dimethylbutane

> <CAS>
75-83-2

> <SYNONYMS>
2, 2-Dimethylbutane; 2-Dimethyl-butane; 2-Dimethylbutane; Neohexane

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

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