Mrv2104 06072104322D          

 11 11  0  0  0  0            999 V2000
    4.8907    4.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050    3.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1904    3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1904    2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050    2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050    1.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194    0.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1904    0.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194    3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194    2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3339    2.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001811

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1CCC(C(O)C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3

> <INCHI_KEY>
ZYTMANIQRDEHIO-UHFFFAOYNA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4266851243331766e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
18.99035429863921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.316627336

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.465337368746848

> <JCHEM_PKA_STRONGEST_BASIC>
-0.845661434910129

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.22279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopulegol

> <JCHEM_VEBER_RULE>
1

$$$$