Mrv0541 02241217072D          

 14 14  0  0  0  0            999 V2000
    1.0721    0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013196

> <DATABASE_NAME>
foodb

> <SMILES>
C\C=C/CC1=C(C)C(=O)CCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O/c1-5-6-7-11-10(2)12(14)8-9-13(11,3)4/h5-6H,7-9H2,1-4H3/b6-5-

> <INCHI_KEY>
CVDHBGKYPTUEAA-WAYWQWQTSA-N

> <FORMULA>
C13H20O

> <MOLECULAR_WEIGHT>
192.2973

> <EXACT_MASS>
192.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.988276970410627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2Z)-but-2-en-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.683780070000001

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.879184435808783

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
61.9231

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2Z)-but-2-en-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013196

> <GENERIC_NAME>
(E)-5,8-Megastigmadien-4-one

$$$$