ethyl 3-ethyl-3-fluoro-2-oxopentanoate

C9H15FO3 — CID 10511871

IUPACethyl 3-ethyl-3-fluoro-2-oxopentanoate
SMILESCCOC(=O)C(=O)C(F)(CC)CC
InChIInChI=1S/C9H15FO3/c1-4-9(10,5-2)7(11)8(12)13-6-3/h4-6H2,1-3H3
InChIKeyPEKOFORJOCGOFE-UHFFFAOYSA-N
MW190.21 g/mol
LogP1.65
Rot. Bonds5

About ethyl 3-ethyl-3-fluoro-2-oxopentanoate

ethyl 3-ethyl-3-fluoro-2-oxopentanoate (PubChem CID 10511871) has the molecular formula C9H15FO3 and a molecular weight of 190.21 g/mol. Its IUPAC name is ethyl 3-ethyl-3-fluoro-2-oxopentanoate.

Molecular Properties

Compound Nameethyl 3-ethyl-3-fluoro-2-oxopentanoate
PubChem CID10511871
Molecular FormulaC9H15FO3
Molecular Weight190.21 g/mol
Exact Mass190.10
IUPAC Nameethyl 3-ethyl-3-fluoro-2-oxopentanoate
SMILESCCOC(=O)C(=O)C(F)(CC)CC
InChIInChI=1S/C9H15FO3/c1-4-9(10,5-2)7(11)8(12)13-6-3/h4-6H2,1-3H3
InChIKeyPEKOFORJOCGOFE-UHFFFAOYSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 51.65
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-ethyl-3-fluoro-2-oxopentanoate?
The IUPAC name of ethyl 3-ethyl-3-fluoro-2-oxopentanoate (CID 10511871) is ethyl 3-ethyl-3-fluoro-2-oxopentanoate.
What is the SMILES notation for ethyl 3-ethyl-3-fluoro-2-oxopentanoate?
The canonical SMILES for ethyl 3-ethyl-3-fluoro-2-oxopentanoate is CCOC(=O)C(=O)C(F)(CC)CC.
What is the InChIKey of ethyl 3-ethyl-3-fluoro-2-oxopentanoate?
The InChIKey is PEKOFORJOCGOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO3/c1-4-9(10,5-2)7(11)8(12)13-6-3/h4-6H2,1-3H3.
What are the key properties of ethyl 3-ethyl-3-fluoro-2-oxopentanoate?
ethyl 3-ethyl-3-fluoro-2-oxopentanoate has a molecular weight of 190.21 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-3-fluoro-2-oxopentanoate is sourced from PubChem (CID 10511871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).