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

C29H44O2 — CID 8372

IUPAC2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol
SMILESCC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3
InChIKeyMDWVSAYEQPLWMX-UHFFFAOYSA-N
MW424.67 g/mol
LogP7.88
Rot. Bonds2

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

2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol (PubChem CID 8372) has the molecular formula C29H44O2 and a molecular weight of 424.67 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol
PubChem CID8372
Molecular FormulaC29H44O2
Molecular Weight424.67 g/mol
Exact Mass424.33
IUPAC Name2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol
SMILESCC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3
InChIKeyMDWVSAYEQPLWMX-UHFFFAOYSA-N
XLogP7.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-Pentylphenol
CID 6643
Diethylstilbestrol
CID 448537
Bisphenol A
CID 6623
2,4-Dimethylphenol
CID 7771
2,6-Di-tert-butyl-4-methylphenol
CID 31404
Dienestrol
CID 667476
(1,1'-Biphenyl)-2-ol
CID 7017
Magnolol
CID 72300
Hexestrol
CID 192197
2,4-Di-tert-butylphenol
CID 7311
4-Tert-octylphenol
CID 8814
Propofol
CID 4943

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol (CID 8372) is 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol is CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol?
The InChIKey is MDWVSAYEQPLWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3.
What are the key properties of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol?
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol has a molecular weight of 424.67 g/mol, XLogP of 7.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol is sourced from PubChem (CID 8372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).