2,4-ditert-butyl-4-tert-butylperoxy-6-(2-methylprop-1-enyl)cyclohexa-2,5-dien-1-one

C22H36O3 — CID 10641481

About 2,4-ditert-butyl-4-tert-butylperoxy-6-(2-methylprop-1-enyl)cyclohexa-2,5-dien-1-one

2,4-ditert-butyl-4-tert-butylperoxy-6-(2-methylprop-1-enyl)cyclohexa-2,5-dien-1-one (PubChem CID 10641481) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 2,4-ditert-butyl-4-tert-butylperoxy-6-(2-methylprop-1-enyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-4-tert-butylperoxy-6-(2-methylprop-1-enyl)cyclohexa-2,5-dien-1-one
• PubChem CID: 10641481
• Molecular Formula: C22H36O3
• Molecular Weight: 348.53 g/mol
• Exact Mass: 348.27
• IUPAC Name: 2,4-ditert-butyl-4-tert-butylperoxy-6-(2-methylprop-1-enyl)cyclohexa-2,5-dien-1-one
• SMILES: CC(C)=CC1=CC(OOC(C)(C)C)(C(C)(C)C)C=C(C(C)(C)C)C1=O
• InChI: InChI=1S/C22H36O3/c1-15(2)12-16-13-22(20(6,7)8,25-24-21(9,10)11)14-17(18(16)23)19(3,4)5/h12-14H,1-11H3
• InChIKey: BZSZZQLMVARAET-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.53
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-4-tert-butylperoxy-6-(2-methylprop-1-enyl)cyclohexa-2,5-dien-1-one?

The IUPAC name of 2,4-ditert-butyl-4-tert-butylperoxy-6-(2-methylprop-1-enyl)cyclohexa-2,5-dien-1-one (CID 10641481) is 2,4-ditert-butyl-4-tert-butylperoxy-6-(2-methylprop-1-enyl)cyclohexa-2,5-dien-1-one.

What is the SMILES notation for 2,4-ditert-butyl-4-tert-butylperoxy-6-(2-methylprop-1-enyl)cyclohexa-2,5-dien-1-one?

The canonical SMILES for 2,4-ditert-butyl-4-tert-butylperoxy-6-(2-methylprop-1-enyl)cyclohexa-2,5-dien-1-one is CC(C)=CC1=CC(OOC(C)(C)C)(C(C)(C)C)C=C(C(C)(C)C)C1=O.

What is the InChIKey of 2,4-ditert-butyl-4-tert-butylperoxy-6-(2-methylprop-1-enyl)cyclohexa-2,5-dien-1-one?

The InChIKey is BZSZZQLMVARAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-15(2)12-16-13-22(20(6,7)8,25-24-21(9,10)11)14-17(18(16)23)19(3,4)5/h12-14H,1-11H3.

What are the key properties of 2,4-ditert-butyl-4-tert-butylperoxy-6-(2-methylprop-1-enyl)cyclohexa-2,5-dien-1-one?

2,4-ditert-butyl-4-tert-butylperoxy-6-(2-methylprop-1-enyl)cyclohexa-2,5-dien-1-one has a molecular weight of 348.53 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-4-tert-butylperoxy-6-(2-methylprop-1-enyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10641481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).