ethyl 2-oxoethaneperoxoate

C4H6O4 — CID 18324539

IUPACethyl 2-oxoethaneperoxoate
SMILESCCOOC(=O)C=O
InChIInChI=1S/C4H6O4/c1-2-7-8-4(6)3-5/h3H,2H2,1H3
InChIKeyKWUHJWSNEZYQPL-UHFFFAOYSA-N
MW118.09 g/mol
LogP-0.32
Rot. Bonds3

About ethyl 2-oxoethaneperoxoate

ethyl 2-oxoethaneperoxoate (PubChem CID 18324539) has the molecular formula C4H6O4 and a molecular weight of 118.09 g/mol. Its IUPAC name is ethyl 2-oxoethaneperoxoate.

Molecular Properties

Compound Nameethyl 2-oxoethaneperoxoate
PubChem CID18324539
Molecular FormulaC4H6O4
Molecular Weight118.09 g/mol
Exact Mass118.03
IUPAC Nameethyl 2-oxoethaneperoxoate
SMILESCCOOC(=O)C=O
InChIInChI=1S/C4H6O4/c1-2-7-8-4(6)3-5/h3H,2H2,1H3
InChIKeyKWUHJWSNEZYQPL-UHFFFAOYSA-N
XLogP-0.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.09
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl prop-2-eneperoxoate
CID 18352416
ethyl 2-iminoethaneperoxoate
CID 174251053
ethyl 2-oxoacetate;palladium;hydrate
CID 174594654
ethanol;ethyl 2-oxoacetate
CID 160797373
ethyl 2-oxoacetate;N-methylmethanamine
CID 162730007
2,2-dimethylpropane-1,3-diol;bis(ethyl prop-2-eneperoxoate)
CID 159398856
ethyl prop-2-eneperoxoate;imidazolidin-2-one
CID 175137257
butane;bis(carbamothioic S-acid);ethyl 2-oxoacetate
CID 173131860
ethyl butaneperoxoate;zirconium
CID 159069953
magnesium;ethoxy ethyl carbonate;hydride
CID 173249184
ethoxy propan-2-yl carbonate
CID 21290921
methanol;methyl 2-oxoacetate
CID 87864048

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxoethaneperoxoate?
The IUPAC name of ethyl 2-oxoethaneperoxoate (CID 18324539) is ethyl 2-oxoethaneperoxoate.
What is the SMILES notation for ethyl 2-oxoethaneperoxoate?
The canonical SMILES for ethyl 2-oxoethaneperoxoate is CCOOC(=O)C=O.
What is the InChIKey of ethyl 2-oxoethaneperoxoate?
The InChIKey is KWUHJWSNEZYQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4/c1-2-7-8-4(6)3-5/h3H,2H2,1H3.
What are the key properties of ethyl 2-oxoethaneperoxoate?
ethyl 2-oxoethaneperoxoate has a molecular weight of 118.09 g/mol, XLogP of -0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxoethaneperoxoate is sourced from PubChem (CID 18324539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).