ethyl 2-bromo-3-methyl-4-oxobut-3-enoate

C7H9BrO3 — CID 141412386

IUPACethyl 2-bromo-3-methyl-4-oxobut-3-enoate
SMILESCCOC(=O)C(Br)C(C)=C=O
InChIInChI=1S/C7H9BrO3/c1-3-11-7(10)6(8)5(2)4-9/h6H,3H2,1-2H3
InChIKeyJTISSRZFAFLMKE-UHFFFAOYSA-N
MW221.05 g/mol
LogP1.09
Rot. Bonds3

About ethyl 2-bromo-3-methyl-4-oxobut-3-enoate

ethyl 2-bromo-3-methyl-4-oxobut-3-enoate (PubChem CID 141412386) has the molecular formula C7H9BrO3 and a molecular weight of 221.05 g/mol. Its IUPAC name is ethyl 2-bromo-3-methyl-4-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-methyl-4-oxobut-3-enoate
PubChem CID141412386
Molecular FormulaC7H9BrO3
Molecular Weight221.05 g/mol
Exact Mass219.97
IUPAC Nameethyl 2-bromo-3-methyl-4-oxobut-3-enoate
SMILESCCOC(=O)C(Br)C(C)=C=O
InChIInChI=1S/C7H9BrO3/c1-3-11-7(10)6(8)5(2)4-9/h6H,3H2,1-2H3
InChIKeyJTISSRZFAFLMKE-UHFFFAOYSA-N
XLogP1.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.05
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-bromo-2-sulfanylacetate
CID 87714166
ethyl 2-bromo-4,4-dimethyl-3-oxopentanoate
CID 13015596
ethyl 2-bromo-2-hydroxyacetate
CID 57173380
ethyl (2R)-2-bromopropanoate
CID 7003709
ethyl 2,2-bis(sulfanyl)acetate
CID 21446775
carbon dioxide;ethyl acetate
CID 86667926
diethyl 2-bromopropanedioate;toluene
CID 174851876
ethyl 2-methyl-3-oxoprop-2-enoate
CID 15062324
diethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate
CID 71299204
diethyl (2S)-2-bromobutanedioate
CID 10422366
diethyl 2-bromo-3-methylbutanedioate
CID 22292929
ethyl 3-acetyloxy-2-bromobutanoate
CID 12541078

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-methyl-4-oxobut-3-enoate?
The IUPAC name of ethyl 2-bromo-3-methyl-4-oxobut-3-enoate (CID 141412386) is ethyl 2-bromo-3-methyl-4-oxobut-3-enoate.
What is the SMILES notation for ethyl 2-bromo-3-methyl-4-oxobut-3-enoate?
The canonical SMILES for ethyl 2-bromo-3-methyl-4-oxobut-3-enoate is CCOC(=O)C(Br)C(C)=C=O.
What is the InChIKey of ethyl 2-bromo-3-methyl-4-oxobut-3-enoate?
The InChIKey is JTISSRZFAFLMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO3/c1-3-11-7(10)6(8)5(2)4-9/h6H,3H2,1-2H3.
What are the key properties of ethyl 2-bromo-3-methyl-4-oxobut-3-enoate?
ethyl 2-bromo-3-methyl-4-oxobut-3-enoate has a molecular weight of 221.05 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-methyl-4-oxobut-3-enoate is sourced from PubChem (CID 141412386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).