4-tert-butylperoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one

C14H20O4 — CID 15266138

IUPAC4-tert-butylperoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one
SMILESCC(=O)CCC1(OOC(C)(C)C)C=CC(=O)C=C1
InChIInChI=1S/C14H20O4/c1-11(15)5-8-14(18-17-13(2,3)4)9-6-12(16)7-10-14/h6-7,9-10H,5,8H2,1-4H3
InChIKeyDYINJFIVFDFTLH-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.54
Rot. Bonds5

About 4-tert-butylperoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one

4-tert-butylperoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one (PubChem CID 15266138) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-tert-butylperoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-tert-butylperoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one
PubChem CID15266138
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name4-tert-butylperoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one
SMILESCC(=O)CCC1(OOC(C)(C)C)C=CC(=O)C=C1
InChIInChI=1S/C14H20O4/c1-11(15)5-8-14(18-17-13(2,3)4)9-6-12(16)7-10-14/h6-7,9-10H,5,8H2,1-4H3
InChIKeyDYINJFIVFDFTLH-UHFFFAOYSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.54
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 4-tert-butylperoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-tert-butylperoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one (CID 15266138) is 4-tert-butylperoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-tert-butylperoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-tert-butylperoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one is CC(=O)CCC1(OOC(C)(C)C)C=CC(=O)C=C1.
What is the InChIKey of 4-tert-butylperoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one?
The InChIKey is DYINJFIVFDFTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-11(15)5-8-14(18-17-13(2,3)4)9-6-12(16)7-10-14/h6-7,9-10H,5,8H2,1-4H3.
What are the key properties of 4-tert-butylperoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one?
4-tert-butylperoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one has a molecular weight of 252.31 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylperoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 15266138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).