2-ethyl-2-fluoro-3-oxobutanoic acid

C6H9FO3 — CID 87384982

IUPAC2-ethyl-2-fluoro-3-oxobutanoic acid
SMILESCCC(F)(C(C)=O)C(=O)O
InChIInChI=1S/C6H9FO3/c1-3-6(7,4(2)8)5(9)10/h3H2,1-2H3,(H,9,10)
InChIKeyKIISGHKALYJMIA-UHFFFAOYSA-N
MW148.13 g/mol
LogP0.78
Rot. Bonds3

About 2-ethyl-2-fluoro-3-oxobutanoic acid

2-ethyl-2-fluoro-3-oxobutanoic acid (PubChem CID 87384982) has the molecular formula C6H9FO3 and a molecular weight of 148.13 g/mol. Its IUPAC name is 2-ethyl-2-fluoro-3-oxobutanoic acid.

Molecular Properties

Compound Name2-ethyl-2-fluoro-3-oxobutanoic acid
PubChem CID87384982
Molecular FormulaC6H9FO3
Molecular Weight148.13 g/mol
Exact Mass148.05
IUPAC Name2-ethyl-2-fluoro-3-oxobutanoic acid
SMILESCCC(F)(C(C)=O)C(=O)O
InChIInChI=1S/C6H9FO3/c1-3-6(7,4(2)8)5(9)10/h3H2,1-2H3,(H,9,10)
InChIKeyKIISGHKALYJMIA-UHFFFAOYSA-N
XLogP0.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.13
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2,4,4-trifluoro-3-oxobutanoic acid
CID 87855726
2-benzyl-2-fluoro-3-oxobutanoic acid
CID 146169302
2-benzoyl-2-fluorobutanoic acid
CID 57285727
2-fluoro-2-methylbutanoic acid
CID 11366977
(2S)-2-fluoro-2-methylbutanoic acid
CID 18651777
2-fluoro-2-(3-methylbut-2-enyl)propanedioic acid
CID 122239916
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
acetic acid;2,2-diethylbutanoic acid
CID 162011618
ethylazanide;2,2,2-trifluoroacetic acid
CID 158033320
ethanol;2,2,2-trifluoroacetic acid;hydrate
CID 18377865

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-fluoro-3-oxobutanoic acid?
The IUPAC name of 2-ethyl-2-fluoro-3-oxobutanoic acid (CID 87384982) is 2-ethyl-2-fluoro-3-oxobutanoic acid.
What is the SMILES notation for 2-ethyl-2-fluoro-3-oxobutanoic acid?
The canonical SMILES for 2-ethyl-2-fluoro-3-oxobutanoic acid is CCC(F)(C(C)=O)C(=O)O.
What is the InChIKey of 2-ethyl-2-fluoro-3-oxobutanoic acid?
The InChIKey is KIISGHKALYJMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FO3/c1-3-6(7,4(2)8)5(9)10/h3H2,1-2H3,(H,9,10).
What are the key properties of 2-ethyl-2-fluoro-3-oxobutanoic acid?
2-ethyl-2-fluoro-3-oxobutanoic acid has a molecular weight of 148.13 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-fluoro-3-oxobutanoic acid is sourced from PubChem (CID 87384982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).