Mrv0541 02241217432D          

 16 16  0  0  0  0            999 V2000
   -1.7848    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380    1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  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
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030476

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+

> <INCHI_KEY>
JJRYPZMXNLLZFH-AATRIKPKSA-N

> <FORMULA>
C13H18O3

> <MOLECULAR_WEIGHT>
222.2802

> <EXACT_MASS>
222.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.11749053754903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.6523240710000004

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.034527167005127

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.372685613937566

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5105853036630945

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
63.926899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-3-oxo-α-ionone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dehydrovomifoliol

> <CAS>
15764-81-5

$$$$