methyl 3-fluoro-3-methyl-2-oxobutanoate

C6H9FO3 — CID 12947689

IUPACmethyl 3-fluoro-3-methyl-2-oxobutanoate
SMILESCOC(=O)C(=O)C(C)(C)F
InChIInChI=1S/C6H9FO3/c1-6(2,7)4(8)5(9)10-3/h1-3H3
InChIKeyMHFKHBUHXAXQNF-UHFFFAOYSA-N
MW148.13 g/mol
LogP0.48
Rot. Bonds2

About methyl 3-fluoro-3-methyl-2-oxobutanoate

methyl 3-fluoro-3-methyl-2-oxobutanoate (PubChem CID 12947689) has the molecular formula C6H9FO3 and a molecular weight of 148.13 g/mol. Its IUPAC name is methyl 3-fluoro-3-methyl-2-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-fluoro-3-methyl-2-oxobutanoate
PubChem CID12947689
Molecular FormulaC6H9FO3
Molecular Weight148.13 g/mol
Exact Mass148.05
IUPAC Namemethyl 3-fluoro-3-methyl-2-oxobutanoate
SMILESCOC(=O)C(=O)C(C)(C)F
InChIInChI=1S/C6H9FO3/c1-6(2,7)4(8)5(9)10-3/h1-3H3
InChIKeyMHFKHBUHXAXQNF-UHFFFAOYSA-N
XLogP0.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.13
LogP ≤ 50.48
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-fluoro-3-methyl-2-oxobutanoate?
The IUPAC name of methyl 3-fluoro-3-methyl-2-oxobutanoate (CID 12947689) is methyl 3-fluoro-3-methyl-2-oxobutanoate.
What is the SMILES notation for methyl 3-fluoro-3-methyl-2-oxobutanoate?
The canonical SMILES for methyl 3-fluoro-3-methyl-2-oxobutanoate is COC(=O)C(=O)C(C)(C)F.
What is the InChIKey of methyl 3-fluoro-3-methyl-2-oxobutanoate?
The InChIKey is MHFKHBUHXAXQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FO3/c1-6(2,7)4(8)5(9)10-3/h1-3H3.
What are the key properties of methyl 3-fluoro-3-methyl-2-oxobutanoate?
methyl 3-fluoro-3-methyl-2-oxobutanoate has a molecular weight of 148.13 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-3-methyl-2-oxobutanoate is sourced from PubChem (CID 12947689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).