Mrv0541 05061310582D          

 23 23  0  0  0  0            999 V2000
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  2  0  0  0  0
 20 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23  2  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032610

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCC(=O)CC(=O)\C=C/C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h9-13,22H,3-8,14H2,1-2H3/b11-9-

> <INCHI_KEY>
QOJHXMDTWFYFRL-LUAWRHEFSA-N

> <FORMULA>
C19H26O4

> <MOLECULAR_WEIGHT>
318.4073

> <EXACT_MASS>
318.18310932

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.88795683869665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z)-1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.149708336000001

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.588518523741094

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.58681752941671

> <JCHEM_PKA_STRONGEST_BASIC>
-4.652305848078923

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
92.58219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
[8]-Dehydrogingerdione

> <CAS>
77334-08-8

$$$$