Mrv0541 05061309202D          

 16 17  0  0  0  0            999 V2000
    5.0080    0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615   -2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938   -1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582   -0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491   -1.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938   -0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832   -0.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366   -2.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  1  2  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030450

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CC2C1CCC(=C)C(O)CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O2/c1-9-4-5-11-10(8-14(11,2)3)13(16)7-6-12(9)15/h10-12,15H,1,4-8H2,2-3H3

> <INCHI_KEY>
BSFUDCIRZBAPDS-UHFFFAOYSA-N

> <FORMULA>
C14H22O2

> <MOLECULAR_WEIGHT>
222.3233

> <EXACT_MASS>
222.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.63205233240703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.4838081663333345

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.203379035378923

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.616304476476937

> <JCHEM_PKA_STRONGEST_BASIC>
-2.966392061528958

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
64.2366

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Isokobusone

> <CAS>
24173-72-6

$$$$