3-bromo-4-methyl-2-oxopentanoate

C6H8BrO3- — CID 86630359

IUPAC3-bromo-4-methyl-2-oxopentanoate
SMILESCC(C)C(Br)C(=O)C(=O)[O-]
InChIInChI=1S/C6H9BrO3/c1-3(2)4(7)5(8)6(9)10/h3-4H,1-2H3,(H,9,10)/p-1
InChIKeyXZEPWSBONBFPLY-UHFFFAOYSA-M
MW208.03 g/mol
LogP-0.28
Rot. Bonds3

About 3-bromo-4-methyl-2-oxopentanoate

3-bromo-4-methyl-2-oxopentanoate (PubChem CID 86630359) has the molecular formula C6H8BrO3- and a molecular weight of 208.03 g/mol. Its IUPAC name is 3-bromo-4-methyl-2-oxopentanoate.

Molecular Properties

Compound Name3-bromo-4-methyl-2-oxopentanoate
PubChem CID86630359
Molecular FormulaC6H8BrO3-
Molecular Weight208.03 g/mol
Exact Mass206.97
IUPAC Name3-bromo-4-methyl-2-oxopentanoate
SMILESCC(C)C(Br)C(=O)C(=O)[O-]
InChIInChI=1S/C6H9BrO3/c1-3(2)4(7)5(8)6(9)10/h3-4H,1-2H3,(H,9,10)/p-1
InChIKeyXZEPWSBONBFPLY-UHFFFAOYSA-M
XLogP-0.28
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.03
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-bromo-4-methyl-2-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-2-oxobutanoate
CID 23470142
calcium;bis(3-methyl-2-oxobutanoate);hydrate
CID 71317401
(2S,3S)-2,3-dibromobutanedioate
CID 6992600
dipotassium;2-bromo-3,3-dimethylbutanoate;iodide
CID 173041682
fluoro 2-bromo-3-methylbutanoate
CID 143459700
potassium 2-hydroxypropanoate
CID 23671663
1,1-dibromo-2-methylpropane
CID 11663
dipotassium;dizinc;hexakis(2-hydroxypropanoate)
CID 160618147
potassium;zinc;tris(2-hydroxypropanoate)
CID 86746346
potassium 2-aminopropanoate
CID 21339510
potassium;2-hydroxypropanoate;zirconium
CID 87220091
dipotassium;2-sulfidopropanoate
CID 87368929

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-2-oxopentanoate?
The IUPAC name of 3-bromo-4-methyl-2-oxopentanoate (CID 86630359) is 3-bromo-4-methyl-2-oxopentanoate.
What is the SMILES notation for 3-bromo-4-methyl-2-oxopentanoate?
The canonical SMILES for 3-bromo-4-methyl-2-oxopentanoate is CC(C)C(Br)C(=O)C(=O)[O-].
What is the InChIKey of 3-bromo-4-methyl-2-oxopentanoate?
The InChIKey is XZEPWSBONBFPLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9BrO3/c1-3(2)4(7)5(8)6(9)10/h3-4H,1-2H3,(H,9,10)/p-1.
What are the key properties of 3-bromo-4-methyl-2-oxopentanoate?
3-bromo-4-methyl-2-oxopentanoate has a molecular weight of 208.03 g/mol, XLogP of -0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-2-oxopentanoate is sourced from PubChem (CID 86630359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).