Mrv0541 02241212572D          

 12 12  0  0  0  0            999 V2000
   -2.3571    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861    1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861   -0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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  1  0  0  0  0
  2  7  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
  3 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026045

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=C)C1CC=C(C)C(=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4,8,10,12H,1,5H2,2-3H3

> <INCHI_KEY>
YNTOEUGPNLOIEP-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.201832264906198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.7594170996666667

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.083709849956914

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6369853116288455

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
48.58869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
5-Hydroxycarvone

$$$$