Mrv1652306031608382D          

 25 25  0  0  0  0            999 V2000
    5.0013    8.6625    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    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    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
    7.1447    8.2500    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
    8.5737    8.2500    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
   10.0026    8.2500    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
   11.4315    8.2500    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
   12.8605    8.2500    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
   14.2894    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
   16.4328    8.6625    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
   15.0039    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
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 20  2  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  0  0  0  0
 21 17  1  0  0  0  0
 22  4  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010008

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCC(C)C1=CC(C)=CC(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(3)23-19-20(2)18-22(4)24(23)25/h18-19,21,25H,5-17H2,1-4H3

> <INCHI_KEY>
TVWGHFVGFWIHFN-UHFFFAOYSA-N

> <FORMULA>
C24H42O

> <MOLECULAR_WEIGHT>
346.599

> <EXACT_MASS>
346.323565972

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.829469110797966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hexadecan-2-yl)-4,6-dimethylphenol

> <ALOGPS_LOGP>
9.35

> <JCHEM_LOGP>
9.720925068666665

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.182412009848068

> <JCHEM_PKA_STRONGEST_BASIC>
-5.176447573012397

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
112.12509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hexadecan-2-yl)-4,6-dimethylphenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phenol, 2,4-dimethyl-6-(1-methylpentadecyl)-

> <CAS>
134701-20-5

> <SYNONYMS>
2,4-dimethyl-6-(1-methyl-pentadecyl)phenol

$$$$