Mrv0541 02241210102D          

  9  8  0  0  0  0            999 V2000
   -1.7491   -0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658   -0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7491   -0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491    0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031225

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16/c1-5-6-7-9(4)8(2)3/h5-6,8H,4,7H2,1-3H3/b6-5+

> <INCHI_KEY>
KKKHJDOOIQCWIL-AATRIKPKSA-N

> <FORMULA>
C9H16

> <MOLECULAR_WEIGHT>
124.2233

> <EXACT_MASS>
124.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.21973036179311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-6-methyl-5-methylidenehept-2-ene

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.4401772826666672

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
44.000499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-methyl-5-methylidenehept-2-ene

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Isopropyl-1,4-hexadiene

$$$$