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

C13H18O4 — CID 15266130

IUPAC2-acetyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one
SMILESCC(=O)C1=CC(C)(OOC(C)(C)C)C=CC1=O
InChIInChI=1S/C13H18O4/c1-9(14)10-8-13(5,7-6-11(10)15)17-16-12(2,3)4/h6-8H,1-5H3
InChIKeyYRFVXQVROSTSGJ-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.15
Rot. Bonds3

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

2-acetyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one (PubChem CID 15266130) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-acetyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-acetyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one
PubChem CID15266130
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-acetyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one
SMILESCC(=O)C1=CC(C)(OOC(C)(C)C)C=CC1=O
InChIInChI=1S/C13H18O4/c1-9(14)10-8-13(5,7-6-11(10)15)17-16-12(2,3)4/h6-8H,1-5H3
InChIKeyYRFVXQVROSTSGJ-UHFFFAOYSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'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-acetyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2-acetyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one (CID 15266130) is 2-acetyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-acetyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-acetyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one is CC(=O)C1=CC(C)(OOC(C)(C)C)C=CC1=O.
What is the InChIKey of 2-acetyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one?
The InChIKey is YRFVXQVROSTSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-9(14)10-8-13(5,7-6-11(10)15)17-16-12(2,3)4/h6-8H,1-5H3.
What are the key properties of 2-acetyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one?
2-acetyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one has a molecular weight of 238.28 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 15266130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).