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

C8H13FO3 — CID 12947691

IUPACmethyl 3-ethyl-3-fluoro-2-oxopentanoate
SMILESCCC(F)(CC)C(=O)C(=O)OC
InChIInChI=1S/C8H13FO3/c1-4-8(9,5-2)6(10)7(11)12-3/h4-5H2,1-3H3
InChIKeyPKEHENVOOWKTQB-UHFFFAOYSA-N
MW176.19 g/mol
LogP1.26
Rot. Bonds4

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

methyl 3-ethyl-3-fluoro-2-oxopentanoate (PubChem CID 12947691) has the molecular formula C8H13FO3 and a molecular weight of 176.19 g/mol. Its IUPAC name is methyl 3-ethyl-3-fluoro-2-oxopentanoate.

Molecular Properties

Compound Namemethyl 3-ethyl-3-fluoro-2-oxopentanoate
PubChem CID12947691
Molecular FormulaC8H13FO3
Molecular Weight176.19 g/mol
Exact Mass176.08
IUPAC Namemethyl 3-ethyl-3-fluoro-2-oxopentanoate
SMILESCCC(F)(CC)C(=O)C(=O)OC
InChIInChI=1S/C8H13FO3/c1-4-8(9,5-2)6(10)7(11)12-3/h4-5H2,1-3H3
InChIKeyPKEHENVOOWKTQB-UHFFFAOYSA-N
XLogP1.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 51.26
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 methyl 3-ethyl-3-fluoro-2-oxopentanoate?
The IUPAC name of methyl 3-ethyl-3-fluoro-2-oxopentanoate (CID 12947691) is methyl 3-ethyl-3-fluoro-2-oxopentanoate.
What is the SMILES notation for methyl 3-ethyl-3-fluoro-2-oxopentanoate?
The canonical SMILES for methyl 3-ethyl-3-fluoro-2-oxopentanoate is CCC(F)(CC)C(=O)C(=O)OC.
What is the InChIKey of methyl 3-ethyl-3-fluoro-2-oxopentanoate?
The InChIKey is PKEHENVOOWKTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO3/c1-4-8(9,5-2)6(10)7(11)12-3/h4-5H2,1-3H3.
What are the key properties of methyl 3-ethyl-3-fluoro-2-oxopentanoate?
methyl 3-ethyl-3-fluoro-2-oxopentanoate has a molecular weight of 176.19 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-3-fluoro-2-oxopentanoate is sourced from PubChem (CID 12947691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).