Mrv1652306031609292D          

 14 14  0  0  1  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  1  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  6  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
  8 13  1  6  0  0  0
 10 14  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM045611

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(C)C=CCC(C)(C)[C@]1([H])C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O/c1-8-6-5-7-11(3,4)10(8)9(2)12/h5-6,8,10H,7H2,1-4H3/t8-,10-/m0/s1

> <INCHI_KEY>
WLTIDHLMFJRJHE-WPRPVWTQSA-N

> <FORMULA>
C11H18O

> <MOLECULAR_WEIGHT>
166.264

> <EXACT_MASS>
166.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.717232082000343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethan-1-one

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.731945682

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.327862240768674

> <JCHEM_PKA_STRONGEST_BASIC>
-7.367650119984818

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
52.08590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone

> <CAS>
41435-93-2

$$$$