Mrv0541 02241214542D          

 14 14  0  0  0  0            999 V2000
   -0.7129    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023459

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1=CC(O)=C(C=C1C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O/c1-8(2)11-7-13(14)12(9(3)4)6-10(11)5/h6-9,14H,1-5H3

> <INCHI_KEY>
UJBZHJNVIHOWFA-UHFFFAOYSA-N

> <FORMULA>
C13H20O

> <MOLECULAR_WEIGHT>
192.2973

> <EXACT_MASS>
192.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.72501996066517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-2,5-bis(propan-2-yl)phenol

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.673120185

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.886474907101677

> <JCHEM_PKA_STRONGEST_BASIC>
-5.192466146009079

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
61.46169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-diisopropyl-4-methylphenol

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,5-Diisopropyl-4-methylphenol

> <CAS>
15269-16-6

$$$$