Mrv1652306031608432D          

 14 14  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044963

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CCCC(C1)C(=O)CCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O/c1-4-5-8-12(14)11-7-6-9-13(2,3)10-11/h4,11H,1,5-10H2,2-3H3

> <INCHI_KEY>
OHYNEUHOSWPWLZ-UHFFFAOYSA-N

> <FORMULA>
C13H22O

> <MOLECULAR_WEIGHT>
194.318

> <EXACT_MASS>
194.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
23.804672393973323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,3-dimethylcyclohexyl)pent-4-en-1-one

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
4.092533433

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.41714608719005

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
60.2937

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,3-dimethylcyclohexyl)pent-4-en-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-(3,3-dimethylcyclohexyl)pent-4-en-1-one

> <CAS>
56973-87-6

$$$$