2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)peroxy-4-methylcyclohexa-2,5-dien-1-one

C30H46O4 — CID 10994331

IUPAC2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)peroxy-4-methylcyclohexa-2,5-dien-1-one
SMILESCC1(OOC2(C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C30H46O4/c1-25(2,3)19-15-29(13,16-20(23(19)31)26(4,5)6)33-34-30(14)17-21(27(7,8)9)24(32)22(18-30)28(10,11)12/h15-18H,1-14H3
InChIKeyWPNAFRSOLAODPX-UHFFFAOYSA-N
MW470.69 g/mol
LogP7.51
Rot. Bonds3

About 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)peroxy-4-methylcyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)peroxy-4-methylcyclohexa-2,5-dien-1-one (PubChem CID 10994331) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)peroxy-4-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)peroxy-4-methylcyclohexa-2,5-dien-1-one
PubChem CID10994331
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)peroxy-4-methylcyclohexa-2,5-dien-1-one
SMILESCC1(OOC2(C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C30H46O4/c1-25(2,3)19-15-29(13,16-20(23(19)31)26(4,5)6)33-34-30(14)17-21(27(7,8)9)24(32)22(18-30)28(10,11)12/h15-18H,1-14H3
InChIKeyWPNAFRSOLAODPX-UHFFFAOYSA-N
XLogP7.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)peroxy-4-methylcyclohexa-2,5-dien-1-one with MolForge

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Launch Full Analysis

Related Compounds

(1-acetyloxy-3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl) acetate
CID 90952750
4-amino-2,6-ditert-butyl-4-phenylcyclohexa-2,5-dien-1-one
CID 141114191
2,6-ditert-butyl-4-hydroxy-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
CID 10980712
2,4,6-tritert-butyl-6-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)peroxycyclohexa-2,4-dien-1-one
CID 10370429
2,6-ditert-butyl-4,4-bis(3,5-ditert-butyl-4-hydroxyphenyl)cyclohexa-2,5-dien-1-one
CID 15269405
2,6-ditert-butyl-4-(2-hydroxy-3,5-dimethylphenyl)-4-methylcyclohexa-2,5-dien-1-one
CID 14892297
sodium 2,6-ditert-butyl-4-oxidoiminocyclohexa-2,5-dien-1-one
CID 23711450
2,6-ditert-butyl-4-methyl-4-[(4-methylsulfonylphenyl)diazenyl]cyclohexa-2,5-dien-1-one
CID 71131676
2,4-ditert-butyl-4-tert-butylperoxy-6-(2-methylprop-1-enyl)cyclohexa-2,5-dien-1-one
CID 10641481
copper;bis(2,6-ditert-butyl-4-[3,5-ditert-butyl-1-[(2-hydroxyphenyl)methylideneamino]-4-oxocyclohexa-2,5-dien-1-yl]-4-[(2-hydroxyphenyl)methylideneamino]cyclohexa-2,5-dien-1-one)
CID 5256078
2,6-ditert-butyl-4-(methoxymethylidene)cyclohexa-2,5-dien-1-one
CID 10966861
2',6'-ditert-butylspiro[1,3-dihydroperimidine-2,4'-cyclohexa-2,5-diene]-1'-one
CID 2868939

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)peroxy-4-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)peroxy-4-methylcyclohexa-2,5-dien-1-one (CID 10994331) is 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)peroxy-4-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)peroxy-4-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)peroxy-4-methylcyclohexa-2,5-dien-1-one is CC1(OOC2(C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)peroxy-4-methylcyclohexa-2,5-dien-1-one?
The InChIKey is WPNAFRSOLAODPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O4/c1-25(2,3)19-15-29(13,16-20(23(19)31)26(4,5)6)33-34-30(14)17-21(27(7,8)9)24(32)22(18-30)28(10,11)12/h15-18H,1-14H3.
What are the key properties of 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)peroxy-4-methylcyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)peroxy-4-methylcyclohexa-2,5-dien-1-one has a molecular weight of 470.69 g/mol, XLogP of 7.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)peroxy-4-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10994331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).