Mrv0541 01251306412D          

 16 16  0  0  0  0            999 V2000
    4.2036    3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180    2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB017388

> <DATABASE_NAME>
foodb

> <SMILES>
CC(CC(=O)C=C(C)C)C1=CCC(C)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,8-9,13H,6-7,10H2,1-4H3

> <INCHI_KEY>
FZPYMZUVXJUAQA-UHFFFAOYSA-N

> <FORMULA>
C15H22O

> <MOLECULAR_WEIGHT>
218.3346

> <EXACT_MASS>
218.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.37177370077029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-6-(4-methylcyclohexa-1,4-dien-1-yl)hept-2-en-4-one

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.002120677333334

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.367503853285895

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
71.97349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-6-(4-methylcyclohexa-1,4-dien-1-yl)hept-2-en-4-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB017388

> <GENERIC_NAME>
Turmerone

$$$$