2,6-ditert-butyl-4,4-bis(3,5-ditert-butyl-4-hydroxyphenyl)cyclohexa-2,5-dien-1-one

C42H62O3 — CID 15269405

IUPAC2,6-ditert-butyl-4,4-bis(3,5-ditert-butyl-4-hydroxyphenyl)cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C42H62O3/c1-36(2,3)27-19-25(20-28(33(27)43)37(4,5)6)42(23-31(40(13,14)15)35(45)32(24-42)41(16,17)18)26-21-29(38(7,8)9)34(44)30(22-26)39(10,11)12/h19-24,43-44H,1-18H3
InChIKeyDPBVWPRFGYSVTL-UHFFFAOYSA-N
MW614.96 g/mol
LogP11.10
Rot. Bonds2

About 2,6-ditert-butyl-4,4-bis(3,5-ditert-butyl-4-hydroxyphenyl)cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4,4-bis(3,5-ditert-butyl-4-hydroxyphenyl)cyclohexa-2,5-dien-1-one (PubChem CID 15269405) has the molecular formula C42H62O3 and a molecular weight of 614.96 g/mol. Its IUPAC name is 2,6-ditert-butyl-4,4-bis(3,5-ditert-butyl-4-hydroxyphenyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4,4-bis(3,5-ditert-butyl-4-hydroxyphenyl)cyclohexa-2,5-dien-1-one
PubChem CID15269405
Molecular FormulaC42H62O3
Molecular Weight614.96 g/mol
Exact Mass614.47
IUPAC Name2,6-ditert-butyl-4,4-bis(3,5-ditert-butyl-4-hydroxyphenyl)cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C42H62O3/c1-36(2,3)27-19-25(20-28(33(27)43)37(4,5)6)42(23-31(40(13,14)15)35(45)32(24-42)41(16,17)18)26-21-29(38(7,8)9)34(44)30(22-26)39(10,11)12/h19-24,43-44H,1-18H3
InChIKeyDPBVWPRFGYSVTL-UHFFFAOYSA-N
XLogP11.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.96
LogP ≤ 511.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,6-ditert-butyl-4,4-bis(3,5-ditert-butyl-4-hydroxyphenyl)cyclohexa-2,5-dien-1-one with MolForge

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Related Compounds

2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;dioxomanganese;2,4,9,11-tetratert-butyl-14,14-dimethyl-13,15-dithiadispiro[5.0.57.36]pentadeca-1,4,8,11-tetraene-3,10-dione
CID 158987182
2,6-ditert-butyl-4-hydroxy-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
CID 10980712
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661
2,6-ditert-butyl-4-(2-hydroxy-3,5-dimethylphenyl)-4-methylcyclohexa-2,5-dien-1-one
CID 14892297
2,6-ditert-butyl-4-(1-hydroxyethenyl)phenol
CID 143396007
4-amino-2,6-ditert-butyl-4-phenylcyclohexa-2,5-dien-1-one
CID 141114191
2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)adamantane-2,6-diol
CID 15535451
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 689095
4-(benzenesulfonyl)-2,6-ditert-butylphenol
CID 18352046
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4,4-bis(3,5-ditert-butyl-4-hydroxyphenyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4,4-bis(3,5-ditert-butyl-4-hydroxyphenyl)cyclohexa-2,5-dien-1-one (CID 15269405) is 2,6-ditert-butyl-4,4-bis(3,5-ditert-butyl-4-hydroxyphenyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4,4-bis(3,5-ditert-butyl-4-hydroxyphenyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4,4-bis(3,5-ditert-butyl-4-hydroxyphenyl)cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4,4-bis(3,5-ditert-butyl-4-hydroxyphenyl)cyclohexa-2,5-dien-1-one?
The InChIKey is DPBVWPRFGYSVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O3/c1-36(2,3)27-19-25(20-28(33(27)43)37(4,5)6)42(23-31(40(13,14)15)35(45)32(24-42)41(16,17)18)26-21-29(38(7,8)9)34(44)30(22-26)39(10,11)12/h19-24,43-44H,1-18H3.
What are the key properties of 2,6-ditert-butyl-4,4-bis(3,5-ditert-butyl-4-hydroxyphenyl)cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4,4-bis(3,5-ditert-butyl-4-hydroxyphenyl)cyclohexa-2,5-dien-1-one has a molecular weight of 614.96 g/mol, XLogP of 11.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4,4-bis(3,5-ditert-butyl-4-hydroxyphenyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 15269405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).