ethyl 3-fluoro-2-oxopentanoate

C7H11FO3 — CID 134916313

IUPACethyl 3-fluoro-2-oxopentanoate
SMILESCCOC(=O)C(=O)C(F)CC
InChIInChI=1S/C7H11FO3/c1-3-5(8)6(9)7(10)11-4-2/h5H,3-4H2,1-2H3
InChIKeyKWCDIUCMEBCGDW-UHFFFAOYSA-N
MW162.16 g/mol
LogP0.87
Rot. Bonds4

About ethyl 3-fluoro-2-oxopentanoate

ethyl 3-fluoro-2-oxopentanoate (PubChem CID 134916313) has the molecular formula C7H11FO3 and a molecular weight of 162.16 g/mol. Its IUPAC name is ethyl 3-fluoro-2-oxopentanoate.

Molecular Properties

Compound Nameethyl 3-fluoro-2-oxopentanoate
PubChem CID134916313
Molecular FormulaC7H11FO3
Molecular Weight162.16 g/mol
Exact Mass162.07
IUPAC Nameethyl 3-fluoro-2-oxopentanoate
SMILESCCOC(=O)C(=O)C(F)CC
InChIInChI=1S/C7H11FO3/c1-3-5(8)6(9)7(10)11-4-2/h5H,3-4H2,1-2H3
InChIKeyKWCDIUCMEBCGDW-UHFFFAOYSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-2-oxopentanoate?
The IUPAC name of ethyl 3-fluoro-2-oxopentanoate (CID 134916313) is ethyl 3-fluoro-2-oxopentanoate.
What is the SMILES notation for ethyl 3-fluoro-2-oxopentanoate?
The canonical SMILES for ethyl 3-fluoro-2-oxopentanoate is CCOC(=O)C(=O)C(F)CC.
What is the InChIKey of ethyl 3-fluoro-2-oxopentanoate?
The InChIKey is KWCDIUCMEBCGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO3/c1-3-5(8)6(9)7(10)11-4-2/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 3-fluoro-2-oxopentanoate?
ethyl 3-fluoro-2-oxopentanoate has a molecular weight of 162.16 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-2-oxopentanoate is sourced from PubChem (CID 134916313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).