4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,2,3-triol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;5-tert-butyl-1-methoxy-2,3-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;4-tert-butyl-2-methylphenol;5-tert-butyl-2-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol

C165H235Cl2F3O19 — CID 161455609

IUPAC4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,2,3-triol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;5-tert-butyl-1-methoxy-2,3-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;4-tert-butyl-2-methylphenol;5-tert-butyl-2-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol
SMILESCC(C)(C)c1cc(O)c(O)c(O)c1.CC(C)(C)c1ccc(Cl)c(Cl)c1.CC(C)(C)c1ccc(O)c(O)c1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc(O)cc1O.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccccc1O.COc1c(C)cccc1C(C)(C)C.COc1cc(C(C)(C)C)cc(C)c1C.COc1cc(C(C)(C)C)cc(C)c1O.COc1cc(C)cc(C(C)(C)C)c1.COc1ccc(OC)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)cc(C(F)(F)F)c1.Cc1cc(C(C)(C)C)ccc1O.Cc1ccc(C(C)(C)C)cc1O
InChIInChI=1S/C13H20O.C12H15F3.2C12H18O2.2C12H18O.2C11H16O.C10H12Cl2.C10H14O3.2C10H14O2.3C10H14O/c1-9-7-11(13(3,4)5)8-12(14-6)10(9)2;1-8-5-9(11(2,3)4)7-10(6-8)12(13,14)15;1-8-6-9(12(2,3)4)7-10(14-5)11(8)13;1-12(2,3)10-8-9(13-4)6-7-11(10)14-5;1-9-6-10(12(2,3)4)8-11(7-9)13-5;1-9-7-6-8-10(11(9)13-5)12(2,3)4;1-8-7-9(11(2,3)4)5-6-10(8)12;1-8-5-6-9(7-10(8)12)11(2,3)4;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)6-4-7(11)9(13)8(12)5-6;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11/h7-8H,1-6H3;5-7H,1-4H3;6-7,13H,1-5H3;6-8H,1-5H3;2*6-8H,1-5H3;2*5-7,12H,1-4H3;4-6H,1-3H3;4-5,11-13H,1-3H3;2*4-6,11-12H,1-3H3;3*4-7,11H,1-3H3
InChIKeyWBCOZOADAZXFAJ-UHFFFAOYSA-N
MW2650.58 g/mol
LogP45.78
Rot. Bonds6

About 4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,2,3-triol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;5-tert-butyl-1-methoxy-2,3-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;4-tert-butyl-2-methylphenol;5-tert-butyl-2-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol

4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,2,3-triol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;5-tert-butyl-1-methoxy-2,3-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;4-tert-butyl-2-methylphenol;5-tert-butyl-2-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol (PubChem CID 161455609) has the molecular formula C165H235Cl2F3O19 and a molecular weight of 2650.58 g/mol. Its IUPAC name is 4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,2,3-triol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;5-tert-butyl-1-methoxy-2,3-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;4-tert-butyl-2-methylphenol;5-tert-butyl-2-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol.

Molecular Properties

Compound Name4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,2,3-triol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;5-tert-butyl-1-methoxy-2,3-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;4-tert-butyl-2-methylphenol;5-tert-butyl-2-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol
PubChem CID161455609
Molecular FormulaC165H235Cl2F3O19
Molecular Weight2650.58 g/mol
Exact Mass2647.68
IUPAC Name4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,2,3-triol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;5-tert-butyl-1-methoxy-2,3-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;4-tert-butyl-2-methylphenol;5-tert-butyl-2-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol
SMILESCC(C)(C)c1cc(O)c(O)c(O)c1.CC(C)(C)c1ccc(Cl)c(Cl)c1.CC(C)(C)c1ccc(O)c(O)c1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc(O)cc1O.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccccc1O.COc1c(C)cccc1C(C)(C)C.COc1cc(C(C)(C)C)cc(C)c1C.COc1cc(C(C)(C)C)cc(C)c1O.COc1cc(C)cc(C(C)(C)C)c1.COc1ccc(OC)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)cc(C(F)(F)F)c1.Cc1cc(C(C)(C)C)ccc1O.Cc1ccc(C(C)(C)C)cc1O
InChIInChI=1S/C13H20O.C12H15F3.2C12H18O2.2C12H18O.2C11H16O.C10H12Cl2.C10H14O3.2C10H14O2.3C10H14O/c1-9-7-11(13(3,4)5)8-12(14-6)10(9)2;1-8-5-9(11(2,3)4)7-10(6-8)12(13,14)15;1-8-6-9(12(2,3)4)7-10(14-5)11(8)13;1-12(2,3)10-8-9(13-4)6-7-11(10)14-5;1-9-6-10(12(2,3)4)8-11(7-9)13-5;1-9-7-6-8-10(11(9)13-5)12(2,3)4;1-8-7-9(11(2,3)4)5-6-10(8)12;1-8-5-6-9(7-10(8)12)11(2,3)4;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)6-4-7(11)9(13)8(12)5-6;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11/h7-8H,1-6H3;5-7H,1-4H3;6-7,13H,1-5H3;6-8H,1-5H3;2*6-8H,1-5H3;2*5-7,12H,1-4H3;4-6H,1-3H3;4-5,11-13H,1-3H3;2*4-6,11-12H,1-3H3;3*4-7,11H,1-3H3
InChIKeyWBCOZOADAZXFAJ-UHFFFAOYSA-N
XLogP45.78
TPSA318.37 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002650.58
LogP ≤ 545.78
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,2,3-triol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;5-tert-butyl-1-methoxy-2,3-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;4-tert-butyl-2-methylphenol;5-tert-butyl-2-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,2,3-triol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;5-tert-butyl-1-methoxy-2,3-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;4-tert-butyl-2-methylphenol;5-tert-butyl-2-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol?
The IUPAC name of 4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,2,3-triol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;5-tert-butyl-1-methoxy-2,3-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;4-tert-butyl-2-methylphenol;5-tert-butyl-2-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol (CID 161455609) is 4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,2,3-triol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;5-tert-butyl-1-methoxy-2,3-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;4-tert-butyl-2-methylphenol;5-tert-butyl-2-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol.
What is the SMILES notation for 4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,2,3-triol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;5-tert-butyl-1-methoxy-2,3-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;4-tert-butyl-2-methylphenol;5-tert-butyl-2-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol?
The canonical SMILES for 4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,2,3-triol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;5-tert-butyl-1-methoxy-2,3-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;4-tert-butyl-2-methylphenol;5-tert-butyl-2-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol is CC(C)(C)c1cc(O)c(O)c(O)c1.CC(C)(C)c1ccc(Cl)c(Cl)c1.CC(C)(C)c1ccc(O)c(O)c1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc(O)cc1O.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccccc1O.COc1c(C)cccc1C(C)(C)C.COc1cc(C(C)(C)C)cc(C)c1C.COc1cc(C(C)(C)C)cc(C)c1O.COc1cc(C)cc(C(C)(C)C)c1.COc1ccc(OC)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)cc(C(F)(F)F)c1.Cc1cc(C(C)(C)C)ccc1O.Cc1ccc(C(C)(C)C)cc1O.
What is the InChIKey of 4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,2,3-triol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;5-tert-butyl-1-methoxy-2,3-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;4-tert-butyl-2-methylphenol;5-tert-butyl-2-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol?
The InChIKey is WBCOZOADAZXFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O.C12H15F3.2C12H18O2.2C12H18O.2C11H16O.C10H12Cl2.C10H14O3.2C10H14O2.3C10H14O/c1-9-7-11(13(3,4)5)8-12(14-6)10(9)2;1-8-5-9(11(2,3)4)7-10(6-8)12(13,14)15;1-8-6-9(12(2,3)4)7-10(14-5)11(8)13;1-12(2,3)10-8-9(13-4)6-7-11(10)14-5;1-9-6-10(12(2,3)4)8-11(7-9)13-5;1-9-7-6-8-10(11(9)13-5)12(2,3)4;1-8-7-9(11(2,3)4)5-6-10(8)12;1-8-5-6-9(7-10(8)12)11(2,3)4;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)6-4-7(11)9(13)8(12)5-6;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11/h7-8H,1-6H3;5-7H,1-4H3;6-7,13H,1-5H3;6-8H,1-5H3;2*6-8H,1-5H3;2*5-7,12H,1-4H3;4-6H,1-3H3;4-5,11-13H,1-3H3;2*4-6,11-12H,1-3H3;3*4-7,11H,1-3H3.
What are the key properties of 4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,2,3-triol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;5-tert-butyl-1-methoxy-2,3-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;4-tert-butyl-2-methylphenol;5-tert-butyl-2-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol?
4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,2,3-triol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;5-tert-butyl-1-methoxy-2,3-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;4-tert-butyl-2-methylphenol;5-tert-butyl-2-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol has a molecular weight of 2650.58 g/mol, XLogP of 45.78, 6 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,2,3-triol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;5-tert-butyl-1-methoxy-2,3-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;4-tert-butyl-2-methylphenol;5-tert-butyl-2-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol is sourced from PubChem (CID 161455609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).