2-tert-butyl-6-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-methylphenol;2-tert-butyl-4-methylphenol;2-tert-butyl-6-methylphenol

C44H62O4 — CID 157311793

IUPAC2-tert-butyl-6-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-methylphenol;2-tert-butyl-4-methylphenol;2-tert-butyl-6-methylphenol
SMILESCc1cc(-c2cc(C)c(O)c(C(C)(C)C)c2)c(O)c(C(C)(C)C)c1.Cc1ccc(O)c(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1O
InChIInChI=1S/C22H30O2.2C11H16O/c1-13-9-16(20(24)17(10-13)21(3,4)5)15-11-14(2)19(23)18(12-15)22(6,7)8;1-8-5-6-10(12)9(7-8)11(2,3)4;1-8-6-5-7-9(10(8)12)11(2,3)4/h9-12,23-24H,1-8H3;2*5-7,12H,1-4H3
InChIKeyBDCXCXGUISTCJL-UHFFFAOYSA-N
MW654.98 g/mol
LogP11.97
Rot. Bonds1

About 2-tert-butyl-6-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-methylphenol;2-tert-butyl-4-methylphenol;2-tert-butyl-6-methylphenol

2-tert-butyl-6-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-methylphenol;2-tert-butyl-4-methylphenol;2-tert-butyl-6-methylphenol (PubChem CID 157311793) has the molecular formula C44H62O4 and a molecular weight of 654.98 g/mol. Its IUPAC name is 2-tert-butyl-6-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-methylphenol;2-tert-butyl-4-methylphenol;2-tert-butyl-6-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-methylphenol;2-tert-butyl-4-methylphenol;2-tert-butyl-6-methylphenol
PubChem CID157311793
Molecular FormulaC44H62O4
Molecular Weight654.98 g/mol
Exact Mass654.46
IUPAC Name2-tert-butyl-6-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-methylphenol;2-tert-butyl-4-methylphenol;2-tert-butyl-6-methylphenol
SMILESCc1cc(-c2cc(C)c(O)c(C(C)(C)C)c2)c(O)c(C(C)(C)C)c1.Cc1ccc(O)c(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1O
InChIInChI=1S/C22H30O2.2C11H16O/c1-13-9-16(20(24)17(10-13)21(3,4)5)15-11-14(2)19(23)18(12-15)22(6,7)8;1-8-5-6-10(12)9(7-8)11(2,3)4;1-8-6-5-7-9(10(8)12)11(2,3)4/h9-12,23-24H,1-8H3;2*5-7,12H,1-4H3
InChIKeyBDCXCXGUISTCJL-UHFFFAOYSA-N
XLogP11.97
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.98
LogP ≤ 511.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

2-tert-butyl-6-methylphenol
CID 16678
2-tert-butyl-4-methyl-6-phenylphenol
CID 14315744
2-tert-butylphenol;2,6-ditert-butyl-4-methylphenol
CID 19042670
2-tert-butyl-6-methylphenol;methane
CID 159779150
2-tert-butyl-4,6-dimethylphenol
CID 87814182
bis(2-tert-butyl-4-methylphenol);dichlorozirconium
CID 21185304
bis(2-tert-butyl-6-methylphenol);dichlorotitanium
CID 15872809
2-tert-butyl-4-methyl-6-[4-methyl-2-(trifluoromethyl)phenyl]phosphanylphenol;4-tert-butyl-2-methyl-6-[4-methyl-2-(trifluoromethyl)phenyl]phosphanylphenol;hexakis(dichlorozirconium);2,4-dimethyl-6-[4-methyl-2-(trifluoromethyl)phenyl]phosphanylphenol;2-methyl-6-[4-methyl-2-(trifluoromethyl)phenyl]phosphanylphenol;4-methyl-2-[4-methyl-2-(trifluoromethyl)phenyl]phosphanylphenol;2-[4-methyl-2-(trifluoromethyl)phenyl]phosphanylphenol
CID 159462518
2-tert-butyl-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methylphenol
CID 132548292
2,6-ditert-butyl-4-(2,6-dimethylphenyl)phenol
CID 100914371
2,6-ditert-butyl-4-methylphenol;3-methylphenol
CID 141330574
2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-phosphanylphenyl]-4-methylphenol
CID 139847731

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-methylphenol;2-tert-butyl-4-methylphenol;2-tert-butyl-6-methylphenol?
The IUPAC name of 2-tert-butyl-6-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-methylphenol;2-tert-butyl-4-methylphenol;2-tert-butyl-6-methylphenol (CID 157311793) is 2-tert-butyl-6-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-methylphenol;2-tert-butyl-4-methylphenol;2-tert-butyl-6-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-methylphenol;2-tert-butyl-4-methylphenol;2-tert-butyl-6-methylphenol?
The canonical SMILES for 2-tert-butyl-6-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-methylphenol;2-tert-butyl-4-methylphenol;2-tert-butyl-6-methylphenol is Cc1cc(-c2cc(C)c(O)c(C(C)(C)C)c2)c(O)c(C(C)(C)C)c1.Cc1ccc(O)c(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1O.
What is the InChIKey of 2-tert-butyl-6-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-methylphenol;2-tert-butyl-4-methylphenol;2-tert-butyl-6-methylphenol?
The InChIKey is BDCXCXGUISTCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2.2C11H16O/c1-13-9-16(20(24)17(10-13)21(3,4)5)15-11-14(2)19(23)18(12-15)22(6,7)8;1-8-5-6-10(12)9(7-8)11(2,3)4;1-8-6-5-7-9(10(8)12)11(2,3)4/h9-12,23-24H,1-8H3;2*5-7,12H,1-4H3.
What are the key properties of 2-tert-butyl-6-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-methylphenol;2-tert-butyl-4-methylphenol;2-tert-butyl-6-methylphenol?
2-tert-butyl-6-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-methylphenol;2-tert-butyl-4-methylphenol;2-tert-butyl-6-methylphenol has a molecular weight of 654.98 g/mol, XLogP of 11.97, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-methylphenol;2-tert-butyl-4-methylphenol;2-tert-butyl-6-methylphenol is sourced from PubChem (CID 157311793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).