2-(bromomethyl)-2-methyl-3-oxobutanoic acid

C6H9BrO3 — CID 154609627

IUPAC2-(bromomethyl)-2-methyl-3-oxobutanoic acid
SMILESCC(=O)C(C)(CBr)C(=O)O
InChIInChI=1S/C6H9BrO3/c1-4(8)6(2,3-7)5(9)10/h3H2,1-2H3,(H,9,10)
InChIKeyGGKBWNNWFCXBNV-UHFFFAOYSA-N
MW209.04 g/mol
LogP1.06
Rot. Bonds3

About 2-(bromomethyl)-2-methyl-3-oxobutanoic acid

2-(bromomethyl)-2-methyl-3-oxobutanoic acid (PubChem CID 154609627) has the molecular formula C6H9BrO3 and a molecular weight of 209.04 g/mol. Its IUPAC name is 2-(bromomethyl)-2-methyl-3-oxobutanoic acid.

Molecular Properties

Compound Name2-(bromomethyl)-2-methyl-3-oxobutanoic acid
PubChem CID154609627
Molecular FormulaC6H9BrO3
Molecular Weight209.04 g/mol
Exact Mass207.97
IUPAC Name2-(bromomethyl)-2-methyl-3-oxobutanoic acid
SMILESCC(=O)C(C)(CBr)C(=O)O
InChIInChI=1S/C6H9BrO3/c1-4(8)6(2,3-7)5(9)10/h3H2,1-2H3,(H,9,10)
InChIKeyGGKBWNNWFCXBNV-UHFFFAOYSA-N
XLogP1.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.04
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid
CID 162191705
2,4-dimethyl-2-prop-1-en-2-ylpent-4-enoic acid;ethane
CID 177367587
3-acetyl-3-methylhexane-2,5-dione
CID 12571378
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222
3-(bromomethyl)-3-fluoro-4,4-dimethylpentan-2-one
CID 12589302
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane
CID 159044795
2,2-dimethylpropanoic acid;rhenium;chloride
CID 25015528
2-bromo-2-methylpropanoic acid
CID 159388254
2-methyl-2-(2-sulfanylethyl)propanedioic acid
CID 87653761
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
2,2-dimethylpropanoic acid
CID 87781698
(4S)-5-bromo-4-hydroxy-4-methylpentan-2-one
CID 155123975

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-2-methyl-3-oxobutanoic acid?
The IUPAC name of 2-(bromomethyl)-2-methyl-3-oxobutanoic acid (CID 154609627) is 2-(bromomethyl)-2-methyl-3-oxobutanoic acid.
What is the SMILES notation for 2-(bromomethyl)-2-methyl-3-oxobutanoic acid?
The canonical SMILES for 2-(bromomethyl)-2-methyl-3-oxobutanoic acid is CC(=O)C(C)(CBr)C(=O)O.
What is the InChIKey of 2-(bromomethyl)-2-methyl-3-oxobutanoic acid?
The InChIKey is GGKBWNNWFCXBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO3/c1-4(8)6(2,3-7)5(9)10/h3H2,1-2H3,(H,9,10).
What are the key properties of 2-(bromomethyl)-2-methyl-3-oxobutanoic acid?
2-(bromomethyl)-2-methyl-3-oxobutanoic acid has a molecular weight of 209.04 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-2-methyl-3-oxobutanoic acid is sourced from PubChem (CID 154609627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).