Mrv1652306031609252D          

 17 17  0  0  0  0            999 V2000
    1.6768   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745   -1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591   -0.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  2  0  0  0  0
 12  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  2  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045546

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C(C)C(C)=O)=C(/[H])C1CC=C(C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O/c1-10(12(3)15)6-8-13-9-7-11(2)14(13,4)5/h6-8,10,13H,9H2,1-5H3/b8-6-

> <INCHI_KEY>
WPDAGRUACGXJJP-VURMDHGXSA-N

> <FORMULA>
C14H22O

> <MOLECULAR_WEIGHT>
206.329

> <EXACT_MASS>
206.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
24.945547445817766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-3-methyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-one

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
3.5025226269999994

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.074958722595806

> <JCHEM_PKA_STRONGEST_BASIC>
-7.418885551219931

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
66.68650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-3-methyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-methyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)pent-4-en-2-one

> <CAS>
67801-15-4

$$$$