Mrv1652306031607512D          

 29 30  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3197    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 21 11  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
 24 18  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 19  1  0  0  0  0
 26  4  1  0  0  0  0
 26  5  1  0  0  0  0
 26  6  1  0  0  0  0
 26 20  1  0  0  0  0
 27  7  1  0  0  0  0
 27  8  1  0  0  0  0
 27 19  1  0  0  0  0
 27 21  1  0  0  0  0
 28  9  1  0  0  0  0
 28 10  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044185

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)CC(C)(C)C1=CC=C(OC2=CC=C(C=C2)C(C)(C)CC(C)(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O/c1-25(2,3)19-27(7,8)21-11-15-23(16-12-21)29-24-17-13-22(14-18-24)28(9,10)20-26(4,5)6/h11-18H,19-20H2,1-10H3

> <INCHI_KEY>
AJDONJVWDSZZQF-UHFFFAOYSA-N

> <FORMULA>
C28H42O

> <MOLECULAR_WEIGHT>
394.643

> <EXACT_MASS>
394.323565972

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
48.83831451677521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,4,4-trimethylpentan-2-yl)-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzene

> <ALOGPS_LOGP>
9.13

> <JCHEM_LOGP>
9.516052633000001

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.681879675782399

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
126.08199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4,4-trimethylpentan-2-yl)-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzene

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-(2,4,4-trimethylpentan-2-yl)-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzene

> <CAS>
61702-88-3

$$$$