Mrv1572004161622392D          

  7  6  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
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    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
   -0.4125   -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
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002492

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C)=C(\C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3/b6-4+

> <INCHI_KEY>
BEQGRRJLJLVQAQ-GQCTYLIASA-N

> <FORMULA>
C6H12

> <MOLECULAR_WEIGHT>
84.162

> <EXACT_MASS>
84.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.327052696826119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-methylpent-2-ene

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.568008842666667

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
30.205800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-3-methyl-2-pentene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3463

> <NAME>
3-Methyl-2-pentene

> <CAS>
922-62-3

> <SYNONYMS>
(2Z)-3-Methyl-2-pentene; (2Z)-3-methylpent-2-ene; (Z)-3-Methyl-2-pentene; (Z)-3-Methylpent-2-ene; 3-Methyl-cis-2-pentene; cis-3-Methyl-2-pentene

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

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