Mrv0541 02241214462D          

 14 14  0  0  0  0            999 V2000
   -1.3259   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114   -3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114   -2.5339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1030   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   -1.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -1.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -3.7714    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017236

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)CC[C@H]1C(C)=CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3/t12-/m0/s1

> <INCHI_KEY>
JHJCHCSUEGPIGE-LBPRGKRZSA-N

> <FORMULA>
C13H22O

> <MOLECULAR_WEIGHT>
194.3132

> <EXACT_MASS>
194.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.811639990322625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.3214580053333327

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.551151388391403

> <JCHEM_PKA_STRONGEST_BASIC>
-7.271349590062568

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
60.9954

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB017236

> <GENERIC_NAME>
Dihydro-alpha-ionone

$$$$