ethyl 2-fluoro-3-oxopent-4-enoate

C7H9FO3 — CID 146990358

IUPACethyl 2-fluoro-3-oxopent-4-enoate
SMILESC=CC(=O)C(F)C(=O)OCC
InChIInChI=1S/C7H9FO3/c1-3-5(9)6(8)7(10)11-4-2/h3,6H,1,4H2,2H3
InChIKeyAQBQTOXXYPQSKQ-UHFFFAOYSA-N
MW160.14 g/mol
LogP0.64
Rot. Bonds4

About ethyl 2-fluoro-3-oxopent-4-enoate

ethyl 2-fluoro-3-oxopent-4-enoate (PubChem CID 146990358) has the molecular formula C7H9FO3 and a molecular weight of 160.14 g/mol. Its IUPAC name is ethyl 2-fluoro-3-oxopent-4-enoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-oxopent-4-enoate
PubChem CID146990358
Molecular FormulaC7H9FO3
Molecular Weight160.14 g/mol
Exact Mass160.05
IUPAC Nameethyl 2-fluoro-3-oxopent-4-enoate
SMILESC=CC(=O)C(F)C(=O)OCC
InChIInChI=1S/C7H9FO3/c1-3-5(9)6(8)7(10)11-4-2/h3,6H,1,4H2,2H3
InChIKeyAQBQTOXXYPQSKQ-UHFFFAOYSA-N
XLogP0.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.14
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-fluoro-3-oxopent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-oxopent-4-enoate?
The IUPAC name of ethyl 2-fluoro-3-oxopent-4-enoate (CID 146990358) is ethyl 2-fluoro-3-oxopent-4-enoate.
What is the SMILES notation for ethyl 2-fluoro-3-oxopent-4-enoate?
The canonical SMILES for ethyl 2-fluoro-3-oxopent-4-enoate is C=CC(=O)C(F)C(=O)OCC.
What is the InChIKey of ethyl 2-fluoro-3-oxopent-4-enoate?
The InChIKey is AQBQTOXXYPQSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FO3/c1-3-5(9)6(8)7(10)11-4-2/h3,6H,1,4H2,2H3.
What are the key properties of ethyl 2-fluoro-3-oxopent-4-enoate?
ethyl 2-fluoro-3-oxopent-4-enoate has a molecular weight of 160.14 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-oxopent-4-enoate is sourced from PubChem (CID 146990358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).