Mrv1652303192001423D          

  9  8  0  0  0  0            999 V2000
    2.7091    1.2894   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106    1.0807    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -1.2683   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401   -0.9094    1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -0.7575   -1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    0.8956    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    0.0962   -0.4564 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7753    0.3632    0.7194 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0158    0.2733   -0.5650 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000534

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18/c1-6-8(4)9(5)7(2)3/h6-9H,1H2,2-5H3/t8-,9-/m0/s1

> <INCHI_KEY>
NLLUKGSIZLNKDD-IUCAKERBSA-N

> <FORMULA>
C9H18

> <MOLECULAR_WEIGHT>
126.243

> <EXACT_MASS>
126.14085058

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
16.638286184543574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S)-3,4,5-trimethylhex-1-ene

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.688207195333333

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
43.0981

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S)-3,4,5-trimethylhex-1-ene

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000534

> <GENERIC_NAME>
3,4,5-Trimethyl-1-hexene

$$$$