3-ethoxy-2-(fluoromethyl)-3-oxopropanoate

C6H8FO4- — CID 71332400

IUPAC3-ethoxy-2-(fluoromethyl)-3-oxopropanoate
SMILESCCOC(=O)C(CF)C(=O)[O-]
InChIInChI=1S/C6H9FO4/c1-2-11-6(10)4(3-7)5(8)9/h4H,2-3H2,1H3,(H,8,9)/p-1
InChIKeyRYVIZVKQSHCYHF-UHFFFAOYSA-M
MW163.12 g/mol
LogP-1.11
Rot. Bonds4

About 3-ethoxy-2-(fluoromethyl)-3-oxopropanoate

3-ethoxy-2-(fluoromethyl)-3-oxopropanoate (PubChem CID 71332400) has the molecular formula C6H8FO4- and a molecular weight of 163.12 g/mol. Its IUPAC name is 3-ethoxy-2-(fluoromethyl)-3-oxopropanoate.

Molecular Properties

Compound Name3-ethoxy-2-(fluoromethyl)-3-oxopropanoate
PubChem CID71332400
Molecular FormulaC6H8FO4-
Molecular Weight163.12 g/mol
Exact Mass163.04
IUPAC Name3-ethoxy-2-(fluoromethyl)-3-oxopropanoate
SMILESCCOC(=O)C(CF)C(=O)[O-]
InChIInChI=1S/C6H9FO4/c1-2-11-6(10)4(3-7)5(8)9/h4H,2-3H2,1H3,(H,8,9)/p-1
InChIKeyRYVIZVKQSHCYHF-UHFFFAOYSA-M
XLogP-1.11
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.12
LogP ≤ 5-1.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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diethyl 2-(fluoromethoxy)propanedioate
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potassium 3-ethoxy-2-methyl-3-oxopropanoate
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ethyl (2S)-2,3-difluoropropanoate
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CID 12868425
diethyl 2-(2-ethylpentyl)propanedioate
CID 174912897
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
diethyl 2-(2-bromoethyl)propanedioate
CID 19738440
magnesium 2-ethylpropanedioate
CID 22261989
dialuminum;tris(2-ethylpropanedioate)
CID 157429593
1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate
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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-(fluoromethyl)-3-oxopropanoate?
The IUPAC name of 3-ethoxy-2-(fluoromethyl)-3-oxopropanoate (CID 71332400) is 3-ethoxy-2-(fluoromethyl)-3-oxopropanoate.
What is the SMILES notation for 3-ethoxy-2-(fluoromethyl)-3-oxopropanoate?
The canonical SMILES for 3-ethoxy-2-(fluoromethyl)-3-oxopropanoate is CCOC(=O)C(CF)C(=O)[O-].
What is the InChIKey of 3-ethoxy-2-(fluoromethyl)-3-oxopropanoate?
The InChIKey is RYVIZVKQSHCYHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9FO4/c1-2-11-6(10)4(3-7)5(8)9/h4H,2-3H2,1H3,(H,8,9)/p-1.
What are the key properties of 3-ethoxy-2-(fluoromethyl)-3-oxopropanoate?
3-ethoxy-2-(fluoromethyl)-3-oxopropanoate has a molecular weight of 163.12 g/mol, XLogP of -1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-(fluoromethyl)-3-oxopropanoate is sourced from PubChem (CID 71332400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).