3-acetyloxy-2-oxopropanoic acid

C5H6O5 — CID 54040479

IUPAC3-acetyloxy-2-oxopropanoic acid
SMILESCC(=O)OCC(=O)C(=O)O
InChIInChI=1S/C5H6O5/c1-3(6)10-2-4(7)5(8)9/h2H2,1H3,(H,8,9)
InChIKeyLLYSCVDKLKLODX-UHFFFAOYSA-N
MW146.10 g/mol
LogP-0.80
Rot. Bonds3

About 3-acetyloxy-2-oxopropanoic acid

3-acetyloxy-2-oxopropanoic acid (PubChem CID 54040479) has the molecular formula C5H6O5 and a molecular weight of 146.10 g/mol. Its IUPAC name is 3-acetyloxy-2-oxopropanoic acid.

Molecular Properties

Compound Name3-acetyloxy-2-oxopropanoic acid
PubChem CID54040479
Molecular FormulaC5H6O5
Molecular Weight146.10 g/mol
Exact Mass146.02
IUPAC Name3-acetyloxy-2-oxopropanoic acid
SMILESCC(=O)OCC(=O)C(=O)O
InChIInChI=1S/C5H6O5/c1-3(6)10-2-4(7)5(8)9/h2H2,1H3,(H,8,9)
InChIKeyLLYSCVDKLKLODX-UHFFFAOYSA-N
XLogP-0.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.10
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-oxopropanoic acid?
The IUPAC name of 3-acetyloxy-2-oxopropanoic acid (CID 54040479) is 3-acetyloxy-2-oxopropanoic acid.
What is the SMILES notation for 3-acetyloxy-2-oxopropanoic acid?
The canonical SMILES for 3-acetyloxy-2-oxopropanoic acid is CC(=O)OCC(=O)C(=O)O.
What is the InChIKey of 3-acetyloxy-2-oxopropanoic acid?
The InChIKey is LLYSCVDKLKLODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O5/c1-3(6)10-2-4(7)5(8)9/h2H2,1H3,(H,8,9).
What are the key properties of 3-acetyloxy-2-oxopropanoic acid?
3-acetyloxy-2-oxopropanoic acid has a molecular weight of 146.10 g/mol, XLogP of -0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2-oxopropanoic acid is sourced from PubChem (CID 54040479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).