3-ethoxy-2-fluoro-3-oxopropanoic acid

C5H7FO4 — CID 13350490

IUPAC3-ethoxy-2-fluoro-3-oxopropanoic acid
SMILESCCOC(=O)C(F)C(=O)O
InChIInChI=1S/C5H7FO4/c1-2-10-5(9)3(6)4(7)8/h3H,2H2,1H3,(H,7,8)
InChIKeyMBHUWFBTQONAMA-UHFFFAOYSA-N
MW150.10 g/mol
LogP-0.03
Rot. Bonds3

About 3-ethoxy-2-fluoro-3-oxopropanoic acid

3-ethoxy-2-fluoro-3-oxopropanoic acid (PubChem CID 13350490) has the molecular formula C5H7FO4 and a molecular weight of 150.10 g/mol. Its IUPAC name is 3-ethoxy-2-fluoro-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-fluoro-3-oxopropanoic acid
PubChem CID13350490
Molecular FormulaC5H7FO4
Molecular Weight150.10 g/mol
Exact Mass150.03
IUPAC Name3-ethoxy-2-fluoro-3-oxopropanoic acid
SMILESCCOC(=O)C(F)C(=O)O
InChIInChI=1S/C5H7FO4/c1-2-10-5(9)3(6)4(7)8/h3H,2H2,1H3,(H,7,8)
InChIKeyMBHUWFBTQONAMA-UHFFFAOYSA-N
XLogP-0.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.10
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-fluoro-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-fluoro-3-oxopropanoic acid (CID 13350490) is 3-ethoxy-2-fluoro-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-fluoro-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-fluoro-3-oxopropanoic acid is CCOC(=O)C(F)C(=O)O.
What is the InChIKey of 3-ethoxy-2-fluoro-3-oxopropanoic acid?
The InChIKey is MBHUWFBTQONAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO4/c1-2-10-5(9)3(6)4(7)8/h3H,2H2,1H3,(H,7,8).
What are the key properties of 3-ethoxy-2-fluoro-3-oxopropanoic acid?
3-ethoxy-2-fluoro-3-oxopropanoic acid has a molecular weight of 150.10 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-fluoro-3-oxopropanoic acid is sourced from PubChem (CID 13350490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).