Mrv0541 02241214262D          

 16 16  0  0  0  0            999 V2000
   -1.7855   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    2.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016868

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O2/c1-9(2)7-14(16)11(4)12-6-5-10(3)13(15)8-12/h5-8,11,15H,1-4H3

> <INCHI_KEY>
WZHLEYQOLDOTEY-UHFFFAOYSA-N

> <FORMULA>
C14H18O2

> <MOLECULAR_WEIGHT>
218.2915

> <EXACT_MASS>
218.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.936073888333514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-hydroxy-4-methylphenyl)-5-methylhex-4-en-3-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
4.079751247333334

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.49771261899709

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.786219182493122

> <JCHEM_PKA_STRONGEST_BASIC>
-4.532819512056676

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
67.1165

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-hydroxy-4-methylphenyl)-5-methylhex-4-en-3-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016868

> <GENERIC_NAME>
2-(3-Hydroxy-4-methylphenyl)-5-methyl-4-hexen-3-one

$$$$