Mrv0541 02241218302D          

 14 14  0  0  0  0            999 V2000
   -0.7136    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.2375    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
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001031

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
KEGGEHPMMDYTGB-UHFFFAOYSA-N

> <FORMULA>
C13H20O

> <MOLECULAR_WEIGHT>
192.2973

> <EXACT_MASS>
192.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.56951147452191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-2,6-bis(propan-2-yl)phenol

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
4.673120185

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.068582886321014

> <JCHEM_PKA_STRONGEST_BASIC>
-4.984132735171248

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
61.46169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diisopropyl-3-methylphenol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001031

> <GENERIC_NAME>
2,6-Diisopropyl-3-methylphenol

$$$$