Mrv0541 05061308172D          

 31 31  0  0  0  0            999 V2000
    5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4164    9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5914    7.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  1  0  0  0  0
 21  3  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  4  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  5  1  0  0  0  0
 23 19  2  0  0  0  0
 24  6  1  0  0  0  0
 25 16  1  0  0  0  0
 25 24  2  0  0  0  0
 26 19  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28  7  1  0  0  0  0
 28 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 26  2  0  0  0  0
 30 27  2  0  0  0  0
 31 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029124

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)(O)CCC1=C(C)C(=O)C=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7,31)18-16-25-24(6)26(29)19-23(5)27(25)30/h19-22,31H,8-18H2,1-7H3

> <INCHI_KEY>
ITLZIXCIULJMPV-UHFFFAOYSA-N

> <FORMULA>
C28H48O3

> <MOLECULAR_WEIGHT>
432.6789

> <EXACT_MASS>
432.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.00857823494148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
7.07

> <JCHEM_LOGP>
8.634210684666666

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.436948679458357

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8580785740739548

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
133.06859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
beta-Tocopheryl quinone

> <CAS>
3361-08-8

$$$$