Mrv0541 02241219282D          

 11 12  0  0  0  0            999 V2000
    0.2507   -1.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675    0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -1.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    1.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836    1.6753    0.0000 C   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
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028871

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C12CC1C(C)(O)C=C2

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

> <INCHI_KEY>
MSEVJTQZWWZGMP-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.966774368727247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-3-en-2-ol

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
1.6860195060000003

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.347746816185104

> <JCHEM_PKA_STRONGEST_BASIC>
-1.334495542600635

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.516999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-isopropyl-2-methylbicyclo[3.1.0]hex-3-en-2-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
cis-2-Thujen-4-ol

> <CAS>
97631-68-0

> <SYNONYMS>
trans-2-Thujen-4-ol

$$$$