Mrv0541 05061307292D          

 31 31  0  0  0  0            999 V2000
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730   -9.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4480  -10.6145    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
 24  6  1  0  0  0  0
 24 23  2  0  0  0  0
 25 16  1  0  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  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>
CHEM028108

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)(O)CCC1=CC(=O)C(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)18-16-25-19-26(29)23(5)24(6)27(25)30/h19-22,31H,8-18H2,1-7H3

> <INCHI_KEY>
XEXGHDCZBILZDD-UHFFFAOYSA-N

> <FORMULA>
C28H48O3

> <MOLECULAR_WEIGHT>
432.6789

> <EXACT_MASS>
432.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.20594281715337

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.08

> <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>
19.436954577362282

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8580759943159438

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
133.06859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
gamma-Tocopheryl quinone

$$$$