2-tert-butyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one

C15H24O3 — CID 15316943

IUPAC2-tert-butyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)OOC1(C)C=CC(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C15H24O3/c1-13(2,3)11-10-15(7,9-8-12(11)16)18-17-14(4,5)6/h8-10H,1-7H3
InChIKeyXAIPWZBJAWEARG-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.60
Rot. Bonds2

About 2-tert-butyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one

2-tert-butyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one (PubChem CID 15316943) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2-tert-butyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-tert-butyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one
PubChem CID15316943
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2-tert-butyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)OOC1(C)C=CC(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C15H24O3/c1-13(2,3)11-10-15(7,9-8-12(11)16)18-17-14(4,5)6/h8-10H,1-7H3
InChIKeyXAIPWZBJAWEARG-UHFFFAOYSA-N
XLogP3.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-Di-tert-butylbenzoquinone
CID 17161
tert-Butyl-1,4-benzoquinone
CID 19211
2,6-Bis(1,1-dimethylethyl)-4-hydroperoxy-4-methyl-2,5-cyclohexadien-1-one
CID 114687
2-Tert-butyl-5-methyl-1,4-benzoquinone
CID 825316
2-(3-Methylbut-2-enyl)-5-(2-methylbut-3-en-2-yl)cyclohexa-2,5-diene-1,4-dione
CID 24180642
2,3-Di-tert-butylcyclohexa-2,5-diene-1,4-dione
CID 185798
2,6-Di-tert-butyl-4-methyl-4-tert-butylperoxy-2,5-cyclohexadienone
CID 155408
2,4-Ditert-butyl-4-tert-butylperoxy-6-hex-1-ynylcyclohexa-2,5-dien-1-one
CID 10643155
t-Butyl-2,5-cyclohexadienone
CID 68583874
2-Tert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-one
CID 132992249
2-Acetyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one
CID 15266130
4-Tert-butyl-4-tert-butylperoxycyclohexa-2,5-dien-1-one
CID 15316945

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2-tert-butyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one (CID 15316943) is 2-tert-butyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-tert-butyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-tert-butyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one is CC(C)(C)OOC1(C)C=CC(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2-tert-butyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one?
The InChIKey is XAIPWZBJAWEARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-13(2,3)11-10-15(7,9-8-12(11)16)18-17-14(4,5)6/h8-10H,1-7H3.
What are the key properties of 2-tert-butyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one?
2-tert-butyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one has a molecular weight of 252.35 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 15316943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).