Mrv1652303192001383D          

 11 10  0  0  0  0            999 V2000
    2.6291    0.1519   -1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088    1.7668    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280    1.8672   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866   -2.4216    1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242   -0.9222   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169   -0.0775    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -0.5149    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    1.0948    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   -1.3109    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -0.8644    0.2735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1735   -1.0428   -1.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  3  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000467

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5-6,10-11H,1,4,7H2,2-3H3/t10-/m1/s1

> <INCHI_KEY>
NHMKYUHMPXBMFI-SNVBAGLBSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.36951808454913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.3062890696666667

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.331069717818597

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3417901054261456

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.8945

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000467

> <GENERIC_NAME>
(S)-Ipsdienol

$$$$