4-fluoro-3,3-dimethyl-2-oxobutanoic acid

C6H9FO3 — CID 86690077

IUPAC4-fluoro-3,3-dimethyl-2-oxobutanoic acid
SMILESCC(C)(CF)C(=O)C(=O)O
InChIInChI=1S/C6H9FO3/c1-6(2,3-7)4(8)5(9)10/h3H2,1-2H3,(H,9,10)
InChIKeyFJXDNPLETRLYOC-UHFFFAOYSA-N
MW148.13 g/mol
LogP0.64
Rot. Bonds3

About 4-fluoro-3,3-dimethyl-2-oxobutanoic acid

4-fluoro-3,3-dimethyl-2-oxobutanoic acid (PubChem CID 86690077) has the molecular formula C6H9FO3 and a molecular weight of 148.13 g/mol. Its IUPAC name is 4-fluoro-3,3-dimethyl-2-oxobutanoic acid.

Molecular Properties

Compound Name4-fluoro-3,3-dimethyl-2-oxobutanoic acid
PubChem CID86690077
Molecular FormulaC6H9FO3
Molecular Weight148.13 g/mol
Exact Mass148.05
IUPAC Name4-fluoro-3,3-dimethyl-2-oxobutanoic acid
SMILESCC(C)(CF)C(=O)C(=O)O
InChIInChI=1S/C6H9FO3/c1-6(2,3-7)4(8)5(9)10/h3H2,1-2H3,(H,9,10)
InChIKeyFJXDNPLETRLYOC-UHFFFAOYSA-N
XLogP0.64
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 ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-fluoro-3,3-dimethyl-2-oxobutanoic acid?
The IUPAC name of 4-fluoro-3,3-dimethyl-2-oxobutanoic acid (CID 86690077) is 4-fluoro-3,3-dimethyl-2-oxobutanoic acid.
What is the SMILES notation for 4-fluoro-3,3-dimethyl-2-oxobutanoic acid?
The canonical SMILES for 4-fluoro-3,3-dimethyl-2-oxobutanoic acid is CC(C)(CF)C(=O)C(=O)O.
What is the InChIKey of 4-fluoro-3,3-dimethyl-2-oxobutanoic acid?
The InChIKey is FJXDNPLETRLYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FO3/c1-6(2,3-7)4(8)5(9)10/h3H2,1-2H3,(H,9,10).
What are the key properties of 4-fluoro-3,3-dimethyl-2-oxobutanoic acid?
4-fluoro-3,3-dimethyl-2-oxobutanoic acid has a molecular weight of 148.13 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3,3-dimethyl-2-oxobutanoic acid is sourced from PubChem (CID 86690077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).