Mrv1652303102016542D          

 15 15  0  0  0  0            999 V2000
   26.9522  -16.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9522  -17.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6667  -18.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3812  -17.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3812  -16.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6667  -16.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1103  -16.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8248  -16.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5393  -16.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5012  -16.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6434  -15.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5096  -15.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9121  -15.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8708  -17.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2378  -18.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3946

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3

> <INCHI_KEY>
ISAVYTVYFVQUDY-UHFFFAOYSA-N

> <FORMULA>
C14H22O

> <MOLECULAR_WEIGHT>
206.3239

> <EXACT_MASS>
206.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
24.958384929039077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,4,4-trimethylpentan-2-yl)phenol

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
4.690940311333334

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.23007138319935

> <JCHEM_PKA_STRONGEST_BASIC>
-5.44786506008541

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
64.93050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-tert-octylphenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3946

> <NAME>
4-Tert-octylphenol

> <CAS>
140-66-9

> <SYNONYMS>
4-(1,1,3,3-Tetramethylbutyl)-Phenol; 4-(1,1,3,3-Tetramethylbutyl)phenol; 4-t-Octylphenol; p-(1',1',3', 3'-Tetramethylbutyl)phenol; p-(1',1',3',3'-Tetramethylbutyl)fenol; p-(1',1',3',3'-Tetramethylbutyl)phenol; p-(1,1,3,3-Tetramethylbutyl)-Phenol; p-(1,1,3,3-Tetramethylbutyl)phenol; p-(Tert-octyl)-Phenol; P-Octylphenol; P-Terc.oktylfenol; P-Tert-octylphenol; Para-tert-octylphenol; Tert-octylphenol, flaked

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Synthetic Compound; Food Additive

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