ethyl 2,2-dibromo-3-oxobutanoate

C6H8Br2O3 — CID 11231534

IUPACethyl 2,2-dibromo-3-oxobutanoate
SMILESCCOC(=O)C(Br)(Br)C(C)=O
InChIInChI=1S/C6H8Br2O3/c1-3-11-5(10)6(7,8)4(2)9/h3H2,1-2H3
InChIKeyIITXNQIANVXHOS-UHFFFAOYSA-N
MW287.94 g/mol
LogP1.62
Rot. Bonds3

About ethyl 2,2-dibromo-3-oxobutanoate

ethyl 2,2-dibromo-3-oxobutanoate (PubChem CID 11231534) has the molecular formula C6H8Br2O3 and a molecular weight of 287.94 g/mol. Its IUPAC name is ethyl 2,2-dibromo-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2,2-dibromo-3-oxobutanoate
PubChem CID11231534
Molecular FormulaC6H8Br2O3
Molecular Weight287.94 g/mol
Exact Mass285.88
IUPAC Nameethyl 2,2-dibromo-3-oxobutanoate
SMILESCCOC(=O)C(Br)(Br)C(C)=O
InChIInChI=1S/C6H8Br2O3/c1-3-11-5(10)6(7,8)4(2)9/h3H2,1-2H3
InChIKeyIITXNQIANVXHOS-UHFFFAOYSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.94
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl 2,2-dibromobutanoate
CID 11265786
tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
CID 14932665
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate
CID 13025253
ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate
CID 14848524
ethyl 2-bromo-2-(chloromethyl)-3,3,3-trifluoropropanoate
CID 139915700
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
ethyl 2,2-diacetyloxy-3,3-dimethylbutanoate
CID 175506846

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dibromo-3-oxobutanoate?
The IUPAC name of ethyl 2,2-dibromo-3-oxobutanoate (CID 11231534) is ethyl 2,2-dibromo-3-oxobutanoate.
What is the SMILES notation for ethyl 2,2-dibromo-3-oxobutanoate?
The canonical SMILES for ethyl 2,2-dibromo-3-oxobutanoate is CCOC(=O)C(Br)(Br)C(C)=O.
What is the InChIKey of ethyl 2,2-dibromo-3-oxobutanoate?
The InChIKey is IITXNQIANVXHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Br2O3/c1-3-11-5(10)6(7,8)4(2)9/h3H2,1-2H3.
What are the key properties of ethyl 2,2-dibromo-3-oxobutanoate?
ethyl 2,2-dibromo-3-oxobutanoate has a molecular weight of 287.94 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dibromo-3-oxobutanoate is sourced from PubChem (CID 11231534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).