ethyl (E)-5-bromo-4-oxopent-2-enoate

C7H9BrO3 — CID 11593763

IUPACethyl (E)-5-bromo-4-oxopent-2-enoate
SMILESCCOC(=O)/C=C/C(=O)CBr
InChIInChI=1S/C7H9BrO3/c1-2-11-7(10)4-3-6(9)5-8/h3-4H,2,5H2,1H3/b4-3+
InChIKeyUQPQWFMVAYHORX-ONEGZZNKSA-N
MW221.05 g/mol
LogP1.07
Rot. Bonds4

About ethyl (E)-5-bromo-4-oxopent-2-enoate

ethyl (E)-5-bromo-4-oxopent-2-enoate (PubChem CID 11593763) has the molecular formula C7H9BrO3 and a molecular weight of 221.05 g/mol. Its IUPAC name is ethyl (E)-5-bromo-4-oxopent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-bromo-4-oxopent-2-enoate
PubChem CID11593763
Molecular FormulaC7H9BrO3
Molecular Weight221.05 g/mol
Exact Mass219.97
IUPAC Nameethyl (E)-5-bromo-4-oxopent-2-enoate
SMILESCCOC(=O)/C=C/C(=O)CBr
InChIInChI=1S/C7H9BrO3/c1-2-11-7(10)4-3-6(9)5-8/h3-4H,2,5H2,1H3/b4-3+
InChIKeyUQPQWFMVAYHORX-ONEGZZNKSA-N
XLogP1.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.05
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-bromo-4-oxopent-2-enoate?
The IUPAC name of ethyl (E)-5-bromo-4-oxopent-2-enoate (CID 11593763) is ethyl (E)-5-bromo-4-oxopent-2-enoate.
What is the SMILES notation for ethyl (E)-5-bromo-4-oxopent-2-enoate?
The canonical SMILES for ethyl (E)-5-bromo-4-oxopent-2-enoate is CCOC(=O)/C=C/C(=O)CBr.
What is the InChIKey of ethyl (E)-5-bromo-4-oxopent-2-enoate?
The InChIKey is UQPQWFMVAYHORX-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H9BrO3/c1-2-11-7(10)4-3-6(9)5-8/h3-4H,2,5H2,1H3/b4-3+.
What are the key properties of ethyl (E)-5-bromo-4-oxopent-2-enoate?
ethyl (E)-5-bromo-4-oxopent-2-enoate has a molecular weight of 221.05 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-bromo-4-oxopent-2-enoate is sourced from PubChem (CID 11593763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).