3,3-difluoro-4-methyl-2-oxopentanoic acid

C6H8F2O3 — CID 10261433

IUPAC3,3-difluoro-4-methyl-2-oxopentanoic acid
SMILESCC(C)C(F)(F)C(=O)C(=O)O
InChIInChI=1S/C6H8F2O3/c1-3(2)6(7,8)4(9)5(10)11/h3H,1-2H3,(H,10,11)
InChIKeyVHDSJFBLIOOSIT-UHFFFAOYSA-N
MW166.12 g/mol
LogP0.93
Rot. Bonds3

About 3,3-difluoro-4-methyl-2-oxopentanoic acid

3,3-difluoro-4-methyl-2-oxopentanoic acid (PubChem CID 10261433) has the molecular formula C6H8F2O3 and a molecular weight of 166.12 g/mol. Its IUPAC name is 3,3-difluoro-4-methyl-2-oxopentanoic acid.

Molecular Properties

Compound Name3,3-difluoro-4-methyl-2-oxopentanoic acid
PubChem CID10261433
Molecular FormulaC6H8F2O3
Molecular Weight166.12 g/mol
Exact Mass166.04
IUPAC Name3,3-difluoro-4-methyl-2-oxopentanoic acid
SMILESCC(C)C(F)(F)C(=O)C(=O)O
InChIInChI=1S/C6H8F2O3/c1-3(2)6(7,8)4(9)5(10)11/h3H,1-2H3,(H,10,11)
InChIKeyVHDSJFBLIOOSIT-UHFFFAOYSA-N
XLogP0.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.12
LogP ≤ 50.93
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 3,3-difluoro-4-methyl-2-oxopentanoic acid?
The IUPAC name of 3,3-difluoro-4-methyl-2-oxopentanoic acid (CID 10261433) is 3,3-difluoro-4-methyl-2-oxopentanoic acid.
What is the SMILES notation for 3,3-difluoro-4-methyl-2-oxopentanoic acid?
The canonical SMILES for 3,3-difluoro-4-methyl-2-oxopentanoic acid is CC(C)C(F)(F)C(=O)C(=O)O.
What is the InChIKey of 3,3-difluoro-4-methyl-2-oxopentanoic acid?
The InChIKey is VHDSJFBLIOOSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O3/c1-3(2)6(7,8)4(9)5(10)11/h3H,1-2H3,(H,10,11).
What are the key properties of 3,3-difluoro-4-methyl-2-oxopentanoic acid?
3,3-difluoro-4-methyl-2-oxopentanoic acid has a molecular weight of 166.12 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-methyl-2-oxopentanoic acid is sourced from PubChem (CID 10261433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).