14339290
  Mrv1652304062013022D          

 35 35  0  0  0  0            999 V2000
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    4.5080    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5080    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6830    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7935   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM003834

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]OC1=C(C([H])=C(C([H])=C1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])=C([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O/c1-5-7-11-10-12(8-9-13(11)15)14(3,4)6-2/h5,8-10,15H,1,6-7H2,2-4H3

> <INCHI_KEY>
DFAHCHKNTOVDQQ-UHFFFAOYSA-N

> <FORMULA>
C14H20O

> <MOLECULAR_WEIGHT>
204.308

> <EXACT_MASS>
204.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.483237235613764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-methylbutan-2-yl)-2-(prop-2-en-1-yl)phenol

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
4.757876163000001

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.554007295058256

> <JCHEM_PKA_STRONGEST_BASIC>
-5.97904675585485

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
65.5931

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-methylbutan-2-yl)-2-(prop-2-en-1-yl)phenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4878

> <NAME>
2,4-Di-tert-butylphenol

> <CAS>
96-76-4

> <SYNONYMS>
1-Hydroxy-2, 4-di-tert-butylbenzene; 1-Hydroxy-2,4-di-tert-butylbenzene; 2,4-Bis(1,1'-dimethylethyl)phenol; 2,4-Bis(1,1-dimethylethyl)-Phenol; 2,4-Bis(1,1-dimethylethyl)phenol; 2,4-Bis(tert-butyl)phenol; 2,4-Di-t-Butylphenol; 2,4-Di-T-butylphenol; 2,4-Di-tert-butyl-Phenol; 2,4-Ditert-butylphenol; 2,4-Tert-butylphenol; Antioxidant No. 33; Phenol, 2,4-di-tert-butyl-; Prodox 146; Prodox 146A-85X

> <TYPES>
Organic Compound; Fuel; Plastic; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

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