Mrv1652306031607522D          

 25 25  0  0  0  0            999 V2000
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    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
    8.5737    0.8250    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
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    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
    7.8592    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
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 11  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 17 12  1  0  0  0  0
 18  5  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19  6  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20  7  1  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 21 14  1  0  0  0  0
 22  9  1  0  0  0  0
 22 15  2  0  0  0  0
 22 20  1  0  0  0  0
 23 15  1  0  0  0  0
 23 21  1  0  0  0  0
 24 10  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044199

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O/c1-16(2)11-18(5)13-20(7)22-9-10-24(25)23(15-22)21(8)14-19(6)12-17(3)4/h9-10,15-21,25H,11-14H2,1-8H3

> <INCHI_KEY>
DKKHTSKKJBLEDC-UHFFFAOYSA-N

> <FORMULA>
C24H42O

> <MOLECULAR_WEIGHT>
346.599

> <EXACT_MASS>
346.323565972

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
43.9006210482363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-bis(4,6-dimethylheptan-2-yl)phenol

> <ALOGPS_LOGP>
7.96

> <JCHEM_LOGP>
8.864324501

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.735443277304382

> <JCHEM_PKA_STRONGEST_BASIC>
-5.199315496088503

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
111.42289999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-bis(4,6-dimethylheptan-2-yl)phenol

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,4-bis(4,6-dimethylheptan-2-yl)phenol

$$$$