2-fluorooxyiminoethyl 3-oxobutanoate

C6H8FNO4 — CID 152719761

IUPAC2-fluorooxyiminoethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=NOF
InChIInChI=1S/C6H8FNO4/c1-5(9)4-6(10)11-3-2-8-12-7/h2H,3-4H2,1H3
InChIKeyZVJHAJQXFLJSEK-UHFFFAOYSA-N
MW177.13 g/mol
LogP0.40
Rot. Bonds5

About 2-fluorooxyiminoethyl 3-oxobutanoate

2-fluorooxyiminoethyl 3-oxobutanoate (PubChem CID 152719761) has the molecular formula C6H8FNO4 and a molecular weight of 177.13 g/mol. Its IUPAC name is 2-fluorooxyiminoethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-fluorooxyiminoethyl 3-oxobutanoate
PubChem CID152719761
Molecular FormulaC6H8FNO4
Molecular Weight177.13 g/mol
Exact Mass177.04
IUPAC Name2-fluorooxyiminoethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=NOF
InChIInChI=1S/C6H8FNO4/c1-5(9)4-6(10)11-3-2-8-12-7/h2H,3-4H2,1H3
InChIKeyZVJHAJQXFLJSEK-UHFFFAOYSA-N
XLogP0.40
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.13
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluorooxyiminoethyl 3-oxobutanoate?
The IUPAC name of 2-fluorooxyiminoethyl 3-oxobutanoate (CID 152719761) is 2-fluorooxyiminoethyl 3-oxobutanoate.
What is the SMILES notation for 2-fluorooxyiminoethyl 3-oxobutanoate?
The canonical SMILES for 2-fluorooxyiminoethyl 3-oxobutanoate is CC(=O)CC(=O)OCC=NOF.
What is the InChIKey of 2-fluorooxyiminoethyl 3-oxobutanoate?
The InChIKey is ZVJHAJQXFLJSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FNO4/c1-5(9)4-6(10)11-3-2-8-12-7/h2H,3-4H2,1H3.
What are the key properties of 2-fluorooxyiminoethyl 3-oxobutanoate?
2-fluorooxyiminoethyl 3-oxobutanoate has a molecular weight of 177.13 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorooxyiminoethyl 3-oxobutanoate is sourced from PubChem (CID 152719761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).