ethyl 3-bromo-2-oxobutanoate;2-oxobutanoic acid

C10H15BrO6 — CID 158253355

IUPACethyl 3-bromo-2-oxobutanoate;2-oxobutanoic acid
SMILESCCC(=O)C(=O)O.CCOC(=O)C(=O)C(C)Br
InChIInChI=1S/C6H9BrO3.C4H6O3/c1-3-10-6(9)5(8)4(2)7;1-2-3(5)4(6)7/h4H,3H2,1-2H3;2H2,1H3,(H,6,7)
InChIKeyGGZCPWISEWBSHV-UHFFFAOYSA-N
MW311.13 g/mol
LogP0.95
Rot. Bonds5

About ethyl 3-bromo-2-oxobutanoate;2-oxobutanoic acid

ethyl 3-bromo-2-oxobutanoate;2-oxobutanoic acid (PubChem CID 158253355) has the molecular formula C10H15BrO6 and a molecular weight of 311.13 g/mol. Its IUPAC name is ethyl 3-bromo-2-oxobutanoate;2-oxobutanoic acid.

Molecular Properties

Compound Nameethyl 3-bromo-2-oxobutanoate;2-oxobutanoic acid
PubChem CID158253355
Molecular FormulaC10H15BrO6
Molecular Weight311.13 g/mol
Exact Mass310.01
IUPAC Nameethyl 3-bromo-2-oxobutanoate;2-oxobutanoic acid
SMILESCCC(=O)C(=O)O.CCOC(=O)C(=O)C(C)Br
InChIInChI=1S/C6H9BrO3.C4H6O3/c1-3-10-6(9)5(8)4(2)7;1-2-3(5)4(6)7/h4H,3H2,1-2H3;2H2,1H3,(H,6,7)
InChIKeyGGZCPWISEWBSHV-UHFFFAOYSA-N
XLogP0.95
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-bromo-2-oxobutanoate;2-oxobutanoic acid 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

ethyl (2R)-2-bromopropanoate
CID 7003709
2-oxobutanoic acid;hydrate
CID 87187128
ethyl 3-methyl-2-oxobutanoate;2-methyl-3-oxopropanoic acid
CID 175017150
ethyl 4-cyclopropyl-3-methyl-2,4-dioxobutanoate
CID 64919879
2-amino-3-hydroxybutanoic acid;2-oxobutanoic acid
CID 19098050
CID 159370772
CID 159370772
ethyl 6-methyl-2,3-dioxoheptanoate
CID 71339564
ethyl (2Z)-2-ethylidene-3-oxopentanoate
CID 58198751
diethyl (2R)-2-fluoro-3-oxobutanedioate
CID 86309153
potassium 2-ethoxy-2-oxoacetate
CID 23678856
formic acid;2-oxobutanoic acid
CID 121364705
acetaldehyde;2-oxobutanoic acid
CID 157461370

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-oxobutanoate;2-oxobutanoic acid?
The IUPAC name of ethyl 3-bromo-2-oxobutanoate;2-oxobutanoic acid (CID 158253355) is ethyl 3-bromo-2-oxobutanoate;2-oxobutanoic acid.
What is the SMILES notation for ethyl 3-bromo-2-oxobutanoate;2-oxobutanoic acid?
The canonical SMILES for ethyl 3-bromo-2-oxobutanoate;2-oxobutanoic acid is CCC(=O)C(=O)O.CCOC(=O)C(=O)C(C)Br.
What is the InChIKey of ethyl 3-bromo-2-oxobutanoate;2-oxobutanoic acid?
The InChIKey is GGZCPWISEWBSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO3.C4H6O3/c1-3-10-6(9)5(8)4(2)7;1-2-3(5)4(6)7/h4H,3H2,1-2H3;2H2,1H3,(H,6,7).
What are the key properties of ethyl 3-bromo-2-oxobutanoate;2-oxobutanoic acid?
ethyl 3-bromo-2-oxobutanoate;2-oxobutanoic acid has a molecular weight of 311.13 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2-oxobutanoate;2-oxobutanoic acid is sourced from PubChem (CID 158253355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).