3-(acetyloxymethoxy)-3-oxopropanoic acid

C6H8O6 — CID 10080890

IUPAC3-(acetyloxymethoxy)-3-oxopropanoic acid
SMILESCC(=O)OCOC(=O)CC(=O)O
InChIInChI=1S/C6H8O6/c1-4(7)11-3-12-6(10)2-5(8)9/h2-3H2,1H3,(H,8,9)
InChIKeyWJYOKZDQVKILSW-UHFFFAOYSA-N
MW176.12 g/mol
LogP-0.48
Rot. Bonds4

About 3-(acetyloxymethoxy)-3-oxopropanoic acid

3-(acetyloxymethoxy)-3-oxopropanoic acid (PubChem CID 10080890) has the molecular formula C6H8O6 and a molecular weight of 176.12 g/mol. Its IUPAC name is 3-(acetyloxymethoxy)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(acetyloxymethoxy)-3-oxopropanoic acid
PubChem CID10080890
Molecular FormulaC6H8O6
Molecular Weight176.12 g/mol
Exact Mass176.03
IUPAC Name3-(acetyloxymethoxy)-3-oxopropanoic acid
SMILESCC(=O)OCOC(=O)CC(=O)O
InChIInChI=1S/C6H8O6/c1-4(7)11-3-12-6(10)2-5(8)9/h2-3H2,1H3,(H,8,9)
InChIKeyWJYOKZDQVKILSW-UHFFFAOYSA-N
XLogP-0.48
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethoxy)-3-oxopropanoic acid?
The IUPAC name of 3-(acetyloxymethoxy)-3-oxopropanoic acid (CID 10080890) is 3-(acetyloxymethoxy)-3-oxopropanoic acid.
What is the SMILES notation for 3-(acetyloxymethoxy)-3-oxopropanoic acid?
The canonical SMILES for 3-(acetyloxymethoxy)-3-oxopropanoic acid is CC(=O)OCOC(=O)CC(=O)O.
What is the InChIKey of 3-(acetyloxymethoxy)-3-oxopropanoic acid?
The InChIKey is WJYOKZDQVKILSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O6/c1-4(7)11-3-12-6(10)2-5(8)9/h2-3H2,1H3,(H,8,9).
What are the key properties of 3-(acetyloxymethoxy)-3-oxopropanoic acid?
3-(acetyloxymethoxy)-3-oxopropanoic acid has a molecular weight of 176.12 g/mol, XLogP of -0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethoxy)-3-oxopropanoic acid is sourced from PubChem (CID 10080890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).