Mrv1652303192001503D          

 11 10  0  0  0  0            999 V2000
   -2.3585    1.8372    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874   -1.1505   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    1.1451    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496   -1.3001   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -0.6244    1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    1.0705   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    0.5110   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    0.1915   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -0.4437   -0.7305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4357   -0.2868   -0.0639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2657   -0.1638   -2.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  3  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000680

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-6-10(4,5)9(11)7-8(2)3/h6-7,9,11H,1H2,2-5H3/t9-/m0/s1

> <INCHI_KEY>
WPPVSYVQAKQNJK-VIFPVBQESA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.941640617804566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-3,3,6-trimethylhepta-1,5-dien-4-ol

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.6653207956666662

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.15890708830984

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9796940395732764

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.8371

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-3,3,6-trimethylhepta-1,5-dien-4-ol

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000680

> <GENERIC_NAME>
3,3,6-Trimethyl-1,5-heptadien-4-ol

$$$$