2,4,6-tritert-butyl-6-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)peroxycyclohexa-2,4-dien-1-one

C36H58O4 — CID 10370429

IUPAC2,4,6-tritert-butyl-6-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)peroxycyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=CC(OOC2(C(C)(C)C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C36H58O4/c1-29(2,3)23-19-24(30(4,5)6)28(38)36(20-23,34(16,17)18)40-39-35(33(13,14)15)21-25(31(7,8)9)27(37)26(22-35)32(10,11)12/h19-22H,1-18H3
InChIKeyGJOUIVZJJFJWGZ-UHFFFAOYSA-N
MW554.86 g/mol
LogP9.56
Rot. Bonds3

About 2,4,6-tritert-butyl-6-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)peroxycyclohexa-2,4-dien-1-one

2,4,6-tritert-butyl-6-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)peroxycyclohexa-2,4-dien-1-one (PubChem CID 10370429) has the molecular formula C36H58O4 and a molecular weight of 554.86 g/mol. Its IUPAC name is 2,4,6-tritert-butyl-6-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)peroxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,4,6-tritert-butyl-6-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)peroxycyclohexa-2,4-dien-1-one
PubChem CID10370429
Molecular FormulaC36H58O4
Molecular Weight554.86 g/mol
Exact Mass554.43
IUPAC Name2,4,6-tritert-butyl-6-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)peroxycyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=CC(OOC2(C(C)(C)C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C36H58O4/c1-29(2,3)23-19-24(30(4,5)6)28(38)36(20-23,34(16,17)18)40-39-35(33(13,14)15)21-25(31(7,8)9)27(37)26(22-35)32(10,11)12/h19-22H,1-18H3
InChIKeyGJOUIVZJJFJWGZ-UHFFFAOYSA-N
XLogP9.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.86
LogP ≤ 59.56
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tritert-butyl-6-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)peroxycyclohexa-2,4-dien-1-one?
The IUPAC name of 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) is 2,4,6-tritert-butyl-6-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)peroxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,4,6-tritert-butyl-6-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)peroxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,4,6-tritert-butyl-6-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)peroxycyclohexa-2,4-dien-1-one is CC(C)(C)C1=CC(OOC2(C(C)(C)C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,4,6-tritert-butyl-6-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)peroxycyclohexa-2,4-dien-1-one?
The InChIKey is GJOUIVZJJFJWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O4/c1-29(2,3)23-19-24(30(4,5)6)28(38)36(20-23,34(16,17)18)40-39-35(33(13,14)15)21-25(31(7,8)9)27(37)26(22-35)32(10,11)12/h19-22H,1-18H3.
What are the key properties of 2,4,6-tritert-butyl-6-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)peroxycyclohexa-2,4-dien-1-one?
2,4,6-tritert-butyl-6-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)peroxycyclohexa-2,4-dien-1-one has a molecular weight of 554.86 g/mol, XLogP of 9.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tritert-butyl-6-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)peroxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 10370429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).