2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol

C37H52O3 — CID 19352850

IUPAC2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
SMILESCc1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1
InChIInChI=1S/C37H52O3/c1-22-14-23(16-25-18-27(34(2,3)4)20-29(32(25)39)36(8,9)10)31(38)24(15-22)17-26-19-28(35(5,6)7)21-30(33(26)40)37(11,12)13/h14-15,18-21,38-40H,16-17H2,1-13H3
InChIKeyIFXQOHKIFOXERR-UHFFFAOYSA-N
MW544.82 g/mol
LogP9.48
Rot. Bonds4

About 2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol

2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol (PubChem CID 19352850) has the molecular formula C37H52O3 and a molecular weight of 544.82 g/mol. Its IUPAC name is 2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol.

Molecular Properties

Compound Name2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
PubChem CID19352850
Molecular FormulaC37H52O3
Molecular Weight544.82 g/mol
Exact Mass544.39
IUPAC Name2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
SMILESCc1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1
InChIInChI=1S/C37H52O3/c1-22-14-23(16-25-18-27(34(2,3)4)20-29(32(25)39)36(8,9)10)31(38)24(15-22)17-26-19-28(35(5,6)7)21-30(33(26)40)37(11,12)13/h14-15,18-21,38-40H,16-17H2,1-13H3
InChIKeyIFXQOHKIFOXERR-UHFFFAOYSA-N
XLogP9.48
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.82
LogP ≤ 59.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-dimethylphenol
CID 139625941
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;carbanide;titanium(2+)
CID 15770367
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;ethane-1,2-diol
CID 88830075
2-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 10894744
trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate
CID 159744208
2-tert-butyl-6-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 19706004
2-tert-butyl-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenol
CID 3480834
2,4-ditert-butyl-6-[(4-tert-butylphenyl)methyl]phenol
CID 11792333
acetonitrile;2-[[3,5-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-4,6-ditert-butylphenol
CID 139127127
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
2-tert-butyl-6-[[5-tert-butyl-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-2-(4-methylanilino)phenyl]methyl]-4-methylphenol;toluene
CID 139141778
2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propyl]-4-methylphenol
CID 24841439

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol?
The IUPAC name of 2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol (CID 19352850) is 2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol.
What is the SMILES notation for 2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol?
The canonical SMILES for 2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol is Cc1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1.
What is the InChIKey of 2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol?
The InChIKey is IFXQOHKIFOXERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O3/c1-22-14-23(16-25-18-27(34(2,3)4)20-29(32(25)39)36(8,9)10)31(38)24(15-22)17-26-19-28(35(5,6)7)21-30(33(26)40)37(11,12)13/h14-15,18-21,38-40H,16-17H2,1-13H3.
What are the key properties of 2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol?
2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol has a molecular weight of 544.82 g/mol, XLogP of 9.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol is sourced from PubChem (CID 19352850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).