4-ethoxy-4-oxobut-2-eneperoxoic acid

C6H8O5 — CID 54480920

IUPAC4-ethoxy-4-oxobut-2-eneperoxoic acid
SMILESCCOC(=O)C=CC(=O)OO
InChIInChI=1S/C6H8O5/c1-2-10-5(7)3-4-6(8)11-9/h3-4,9H,2H2,1H3
InChIKeyXOYBEHQUEADUKU-UHFFFAOYSA-N
MW160.12 g/mol
LogP0.12
Rot. Bonds3

About 4-ethoxy-4-oxobut-2-eneperoxoic acid

4-ethoxy-4-oxobut-2-eneperoxoic acid (PubChem CID 54480920) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is 4-ethoxy-4-oxobut-2-eneperoxoic acid.

Molecular Properties

Compound Name4-ethoxy-4-oxobut-2-eneperoxoic acid
PubChem CID54480920
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name4-ethoxy-4-oxobut-2-eneperoxoic acid
SMILESCCOC(=O)C=CC(=O)OO
InChIInChI=1S/C6H8O5/c1-2-10-5(7)3-4-6(8)11-9/h3-4,9H,2H2,1H3
InChIKeyXOYBEHQUEADUKU-UHFFFAOYSA-N
XLogP0.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-ethoxy-4-oxobut-2-eneperoxoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
1-O-ethyl 4-O-ethyl (E)-but-2-enedioate
CID 123552962
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
CID 175217873
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505
CID 87309385
CID 87309385
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
ethyl (Z)-4-oxohex-2-enoate
CID 10725597
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-4-oxobut-2-eneperoxoic acid?
The IUPAC name of 4-ethoxy-4-oxobut-2-eneperoxoic acid (CID 54480920) is 4-ethoxy-4-oxobut-2-eneperoxoic acid.
What is the SMILES notation for 4-ethoxy-4-oxobut-2-eneperoxoic acid?
The canonical SMILES for 4-ethoxy-4-oxobut-2-eneperoxoic acid is CCOC(=O)C=CC(=O)OO.
What is the InChIKey of 4-ethoxy-4-oxobut-2-eneperoxoic acid?
The InChIKey is XOYBEHQUEADUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5/c1-2-10-5(7)3-4-6(8)11-9/h3-4,9H,2H2,1H3.
What are the key properties of 4-ethoxy-4-oxobut-2-eneperoxoic acid?
4-ethoxy-4-oxobut-2-eneperoxoic acid has a molecular weight of 160.12 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-4-oxobut-2-eneperoxoic acid is sourced from PubChem (CID 54480920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).