Mrv0541 02241212282D          

 18 18  0  0  0  0            999 V2000
   -4.4786    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9075    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786   -0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207    2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024115

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC\C=C\C(=O)CCC1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O3/c1-3-4-5-6-13(16)9-7-12-8-10-14(17)15(11-12)18-2/h5-6,8,10-11,17H,3-4,7,9H2,1-2H3/b6-5+

> <INCHI_KEY>
PHHDVGGCTAPBHF-AATRIKPKSA-N

> <FORMULA>
C15H20O3

> <MOLECULAR_WEIGHT>
248.3175

> <EXACT_MASS>
248.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.71611292427577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E)-1-(4-hydroxy-3-methoxyphenyl)oct-4-en-3-one

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.9560170373333334

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.945866637773328

> <JCHEM_PKA_STRONGEST_BASIC>
-4.453301819738214

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
73.485

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-1-(4-hydroxy-3-methoxyphenyl)oct-4-en-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
[4]-Shogaol

> <CAS>
211176-76-0

$$$$