Mrv0541 02241212512D          

 14 15  0  0  0  0            999 V2000
   -1.1491    1.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116    0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517    1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517   -0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003   -0.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  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 10  1  0  0  0  0
  3  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026293

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CC(=O)C=C(C)C11CCC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-8-5-11(14)6-9(2)12(8)4-3-10(13)7-12/h5,9H,3-4,6-7H2,1-2H3

> <INCHI_KEY>
OGDKSKNHHSXJNA-UHFFFAOYSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.99830924407952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,10-dimethylspiro[4.5]dec-6-ene-2,8-dione

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.8496580406666665

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.761512329199494

> <JCHEM_PKA_STRONGEST_BASIC>
-4.780345133371302

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
55.236200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,10-dimethylspiro[4.5]dec-6-ene-2,8-dione

> <JCHEM_VEBER_RULE>
1

> <NAME>
6,10-Dimethylspiro[4.5]-dec-6-en-2,8-dione

> <CAS>
84413-75-2

> <SYNONYMS>
11,12,13-Trinor-1(10)-spirovetivene-2,7-dione

$$$$