3-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid

C13H18O5 — CID 71507359

IUPAC3-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid
SMILESCC(C)(C)OOC1(CCC(=O)O)C=CC(=O)C=C1
InChIInChI=1S/C13H18O5/c1-12(2,3)17-18-13(9-6-11(15)16)7-4-10(14)5-8-13/h4-5,7-8H,6,9H2,1-3H3,(H,15,16)
InChIKeyWIVMCSLGDZPLJK-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.03
Rot. Bonds5

About 3-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid

3-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid (PubChem CID 71507359) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid
PubChem CID71507359
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name3-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid
SMILESCC(C)(C)OOC1(CCC(=O)O)C=CC(=O)C=C1
InChIInChI=1S/C13H18O5/c1-12(2,3)17-18-13(9-6-11(15)16)7-4-10(14)5-8-13/h4-5,7-8H,6,9H2,1-3H3,(H,15,16)
InChIKeyWIVMCSLGDZPLJK-UHFFFAOYSA-N
XLogP2.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
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 3-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid?
The IUPAC name of 3-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid (CID 71507359) is 3-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid.
What is the SMILES notation for 3-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid?
The canonical SMILES for 3-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid is CC(C)(C)OOC1(CCC(=O)O)C=CC(=O)C=C1.
What is the InChIKey of 3-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid?
The InChIKey is WIVMCSLGDZPLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-12(2,3)17-18-13(9-6-11(15)16)7-4-10(14)5-8-13/h4-5,7-8H,6,9H2,1-3H3,(H,15,16).
What are the key properties of 3-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid?
3-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid has a molecular weight of 254.28 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid is sourced from PubChem (CID 71507359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).