Mrv0541 02241221572D          

 15 15  0  0  0  0            999 V2000
   -1.7754    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -1.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746    0.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181    1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -0.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537    0.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120    1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021721

> <DATABASE_NAME>
foodb

> <SMILES>
CC(O)\C=C\C1C(C)=CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+

> <INCHI_KEY>
MDCGEAGEQVMWPE-AATRIKPKSA-N

> <FORMULA>
C13H20O2

> <MOLECULAR_WEIGHT>
208.2967

> <EXACT_MASS>
208.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.866725822263454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.26648388

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.91142445950752

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9621191530641804

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
63.707100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB021721

> <GENERIC_NAME>
3-Oxo-alpha-ionol

$$$$