Mrv2104 02212314312D          

 11 11  0  0  0  0            999 V2000
   -1.5625    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755    0.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775    0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625   -2.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  5  6  2  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002632

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=C)C1CCC(C)(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3

> <INCHI_KEY>
MKPMHJQMNACGDI-UHFFFAOYNA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.180149780352714e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
18.154887120319987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.026216981333333

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.247779344243927

> <JCHEM_PKA_STRONGEST_BASIC>
-1.378221314827706

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
48.352000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-p-mentha-2,8-dien-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$