3-ethenoxy-3-oxopropanoic acid

C5H6O4 — CID 18179216

IUPAC3-ethenoxy-3-oxopropanoic acid
SMILESC=COC(=O)CC(=O)O
InChIInChI=1S/C5H6O4/c1-2-9-5(8)3-4(6)7/h2H,1,3H2,(H,6,7)
InChIKeyNUDBSRINTSFGPT-UHFFFAOYSA-N
MW130.10 g/mol
LogP0.15
Rot. Bonds3

About 3-ethenoxy-3-oxopropanoic acid

3-ethenoxy-3-oxopropanoic acid (PubChem CID 18179216) has the molecular formula C5H6O4 and a molecular weight of 130.10 g/mol. Its IUPAC name is 3-ethenoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethenoxy-3-oxopropanoic acid
PubChem CID18179216
Molecular FormulaC5H6O4
Molecular Weight130.10 g/mol
Exact Mass130.03
IUPAC Name3-ethenoxy-3-oxopropanoic acid
SMILESC=COC(=O)CC(=O)O
InChIInChI=1S/C5H6O4/c1-2-9-5(8)3-4(6)7/h2H,1,3H2,(H,6,7)
InChIKeyNUDBSRINTSFGPT-UHFFFAOYSA-N
XLogP0.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.10
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethenoxy-3-oxopropanoic acid?
The IUPAC name of 3-ethenoxy-3-oxopropanoic acid (CID 18179216) is 3-ethenoxy-3-oxopropanoic acid.
What is the SMILES notation for 3-ethenoxy-3-oxopropanoic acid?
The canonical SMILES for 3-ethenoxy-3-oxopropanoic acid is C=COC(=O)CC(=O)O.
What is the InChIKey of 3-ethenoxy-3-oxopropanoic acid?
The InChIKey is NUDBSRINTSFGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4/c1-2-9-5(8)3-4(6)7/h2H,1,3H2,(H,6,7).
What are the key properties of 3-ethenoxy-3-oxopropanoic acid?
3-ethenoxy-3-oxopropanoic acid has a molecular weight of 130.10 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenoxy-3-oxopropanoic acid is sourced from PubChem (CID 18179216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).