2-oxoethyl acetate

C4H6O3 — CID 11115995

IUPAC2-oxoethyl acetate
SMILESCC(=O)OCC=O
InChIInChI=1S/C4H6O3/c1-4(6)7-3-2-5/h2H,3H2,1H3
InChIKeyGUPGZURVZDIQPM-UHFFFAOYSA-N
MW102.09 g/mol
LogP-0.25
Rot. Bonds2

About 2-oxoethyl acetate

2-oxoethyl acetate (PubChem CID 11115995) has the molecular formula C4H6O3 and a molecular weight of 102.09 g/mol. Its IUPAC name is 2-oxoethyl acetate.

Molecular Properties

Compound Name2-oxoethyl acetate
PubChem CID11115995
Molecular FormulaC4H6O3
Molecular Weight102.09 g/mol
Exact Mass102.03
IUPAC Name2-oxoethyl acetate
SMILESCC(=O)OCC=O
InChIInChI=1S/C4H6O3/c1-4(6)7-3-2-5/h2H,3H2,1H3
InChIKeyGUPGZURVZDIQPM-UHFFFAOYSA-N
XLogP-0.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.09
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxoethyl acetate?
The IUPAC name of 2-oxoethyl acetate (CID 11115995) is 2-oxoethyl acetate.
What is the SMILES notation for 2-oxoethyl acetate?
The canonical SMILES for 2-oxoethyl acetate is CC(=O)OCC=O.
What is the InChIKey of 2-oxoethyl acetate?
The InChIKey is GUPGZURVZDIQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3/c1-4(6)7-3-2-5/h2H,3H2,1H3.
What are the key properties of 2-oxoethyl acetate?
2-oxoethyl acetate has a molecular weight of 102.09 g/mol, XLogP of -0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl acetate is sourced from PubChem (CID 11115995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).