Mrv0541 09201200552D          

 16 16  0  0  0  0            999 V2000
   -1.6500    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB005343

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CC(=O)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/h5,9H,6-8,10H2,1-4H3/b14-13+

> <INCHI_KEY>
QEAHSEZXAQIWSW-BUHFOSPRSA-N

> <FORMULA>
C15H22O

> <MOLECULAR_WEIGHT>
218.3346

> <EXACT_MASS>
218.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.62810554738106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-6-[(1Z)-4-methylcyclohex-3-en-1-ylidene]hept-2-en-4-one

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.958462852666667

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.67589519150712

> <JCHEM_PKA_STRONGEST_BASIC>
-4.453652023011016

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
71.70689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-6-[(1Z)-4-methylcyclohex-3-en-1-ylidene]hept-2-en-4-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB005343

> <GENERIC_NAME>
gamma-Atlantone

$$$$