Mrv1652303182021553D          

 10  9  0  0  0  0            999 V2000
   -3.4331    1.6468   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113   -0.7813    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    0.7546   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809   -1.2172   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    0.9968   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150    0.1610    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -0.4245    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   -0.8994    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592   -0.1660    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657   -0.3031   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  3  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  3  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000728

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7H,6,8H2,1-4H3

> <INCHI_KEY>
MZPDTOMKQCMETI-UHFFFAOYSA-N

> <FORMULA>
C10H18

> <MOLECULAR_WEIGHT>
138.254

> <EXACT_MASS>
138.14085058

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.490166545691483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethylocta-2,6-diene

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
3.783154452666667

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
49.4074

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethylocta-2,6-diene

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000728

> <GENERIC_NAME>
2,6-Diemthyl-2,6-octadiene

$$$$