Mrv0541 02241212582D          

 15 15  0  0  0  0            999 V2000
   -1.2964    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -0.4125    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  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026396

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)\C=C\C1C(C)=CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,12H,8H2,1-4H3/b6-5+

> <INCHI_KEY>
MLYOGKJJENFVJN-AATRIKPKSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.239639116622982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.499808916

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.341153927760665

> <JCHEM_PKA_STRONGEST_BASIC>
-4.555160106277608

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
62.706799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-Oxo-alpha-lonone

$$$$