Mrv1652303192001283D          

  8  7  0  0  0  0            999 V2000
    3.3809    0.3335   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025    0.7420   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957   -0.1610    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -0.6805   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -0.8888   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777    0.3777   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    0.0321    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    0.1984    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  3  0  0  0
M  END
> <DATABASE_ID>
CDB000269

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h7H,4-6H2,1-3H3

> <INCHI_KEY>
WEPNJTDVIIKRIK-UHFFFAOYSA-N

> <FORMULA>
C8H16

> <MOLECULAR_WEIGHT>
112.216

> <EXACT_MASS>
112.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.581877287051157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylhept-2-ene

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.4571461726666666

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
39.4078

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-heptene

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000269

> <GENERIC_NAME>
2-Methyl-2-heptene-6-one

$$$$