ethyl ethaneperoxoate

C4H8O3 — CID 14496913

IUPACethyl ethaneperoxoate
SMILESCCOOC(C)=O
InChIInChI=1S/C4H8O3/c1-3-6-7-4(2)5/h3H2,1-2H3
InChIKeyKNFXXAGQEUUZAZ-UHFFFAOYSA-N
MW104.10 g/mol
LogP0.50
Rot. Bonds2

About ethyl ethaneperoxoate

ethyl ethaneperoxoate (PubChem CID 14496913) has the molecular formula C4H8O3 and a molecular weight of 104.10 g/mol. Its IUPAC name is ethyl ethaneperoxoate.

Molecular Properties

Compound Nameethyl ethaneperoxoate
PubChem CID14496913
Molecular FormulaC4H8O3
Molecular Weight104.10 g/mol
Exact Mass104.05
IUPAC Nameethyl ethaneperoxoate
SMILESCCOOC(C)=O
InChIInChI=1S/C4H8O3/c1-3-6-7-4(2)5/h3H2,1-2H3
InChIKeyKNFXXAGQEUUZAZ-UHFFFAOYSA-N
XLogP0.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.10
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl ethaneperoxoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl ethaneperoxoate?
The IUPAC name of ethyl ethaneperoxoate (CID 14496913) is ethyl ethaneperoxoate.
What is the SMILES notation for ethyl ethaneperoxoate?
The canonical SMILES for ethyl ethaneperoxoate is CCOOC(C)=O.
What is the InChIKey of ethyl ethaneperoxoate?
The InChIKey is KNFXXAGQEUUZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3/c1-3-6-7-4(2)5/h3H2,1-2H3.
What are the key properties of ethyl ethaneperoxoate?
ethyl ethaneperoxoate has a molecular weight of 104.10 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl ethaneperoxoate is sourced from PubChem (CID 14496913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).