acetyl ethaneperoxoate

C4H6O4 — CID 8040

IUPACacetyl ethaneperoxoate
SMILESCC(=O)OOC(C)=O
InChIInChI=1S/C4H6O4/c1-3(5)7-8-4(2)6/h1-2H3
InChIKeyZQMIGQNCOMNODD-UHFFFAOYSA-N
MW118.09 g/mol
LogP0.03
Rot. Bonds

About acetyl ethaneperoxoate

acetyl ethaneperoxoate (PubChem CID 8040) has the molecular formula C4H6O4 and a molecular weight of 118.09 g/mol. Its IUPAC name is acetyl ethaneperoxoate.

Molecular Properties

Compound Nameacetyl ethaneperoxoate
PubChem CID8040
Molecular FormulaC4H6O4
Molecular Weight118.09 g/mol
Exact Mass118.03
IUPAC Nameacetyl ethaneperoxoate
SMILESCC(=O)OOC(C)=O
InChIInChI=1S/C4H6O4/c1-3(5)7-8-4(2)6/h1-2H3
InChIKeyZQMIGQNCOMNODD-UHFFFAOYSA-N
XLogP0.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.09
LogP ≤ 50.03
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 acetyl ethaneperoxoate?
The IUPAC name of acetyl ethaneperoxoate (CID 8040) is acetyl ethaneperoxoate.
What is the SMILES notation for acetyl ethaneperoxoate?
The canonical SMILES for acetyl ethaneperoxoate is CC(=O)OOC(C)=O.
What is the InChIKey of acetyl ethaneperoxoate?
The InChIKey is ZQMIGQNCOMNODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4/c1-3(5)7-8-4(2)6/h1-2H3.
What are the key properties of acetyl ethaneperoxoate?
acetyl ethaneperoxoate has a molecular weight of 118.09 g/mol, XLogP of 0.03, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl ethaneperoxoate is sourced from PubChem (CID 8040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).