Mrv0541 02241205132D          

  8  7  0  0  0  0            999 V2000
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    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
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    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    0.0000    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
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3452

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-5-8(4,6-2)7-3/h5-7H2,1-4H3

> <INCHI_KEY>
GIEZWIDCIFCQPS-UHFFFAOYSA-N

> <FORMULA>
C8H18

> <MOLECULAR_WEIGHT>
114.2285

> <EXACT_MASS>
114.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.658530018094591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-3-methylpentane

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
3.718204109

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.4319

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-3-ethylpentane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3452

> <NAME>
3-Ethyl-3-methylpentane

> <CAS>
1067-08-9

> <SYNONYMS>
3-Methyl-3-ethylpentane

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

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