ethyl 4-bromo-3-ethoxybut-2-enoate

C8H13BrO3 — CID 2777174

IUPACethyl 4-bromo-3-ethoxybut-2-enoate
SMILESCCOC(=O)C=C(CBr)OCC
InChIInChI=1S/C8H13BrO3/c1-3-11-7(6-9)5-8(10)12-4-2/h5H,3-4,6H2,1-2H3
InChIKeyFYYMWILFRUUBCX-UHFFFAOYSA-N
MW237.09 g/mol
LogP1.86
Rot. Bonds5

About ethyl 4-bromo-3-ethoxybut-2-enoate

ethyl 4-bromo-3-ethoxybut-2-enoate (PubChem CID 2777174) has the molecular formula C8H13BrO3 and a molecular weight of 237.09 g/mol. Its IUPAC name is ethyl 4-bromo-3-ethoxybut-2-enoate.

Molecular Properties

Compound Nameethyl 4-bromo-3-ethoxybut-2-enoate
PubChem CID2777174
Molecular FormulaC8H13BrO3
Molecular Weight237.09 g/mol
Exact Mass236.00
IUPAC Nameethyl 4-bromo-3-ethoxybut-2-enoate
SMILESCCOC(=O)C=C(CBr)OCC
InChIInChI=1S/C8H13BrO3/c1-3-11-7(6-9)5-8(10)12-4-2/h5H,3-4,6H2,1-2H3
InChIKeyFYYMWILFRUUBCX-UHFFFAOYSA-N
XLogP1.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.09
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 4-bromo-3-ethoxybut-2-enoate?
The IUPAC name of ethyl 4-bromo-3-ethoxybut-2-enoate (CID 2777174) is ethyl 4-bromo-3-ethoxybut-2-enoate.
What is the SMILES notation for ethyl 4-bromo-3-ethoxybut-2-enoate?
The canonical SMILES for ethyl 4-bromo-3-ethoxybut-2-enoate is CCOC(=O)C=C(CBr)OCC.
What is the InChIKey of ethyl 4-bromo-3-ethoxybut-2-enoate?
The InChIKey is FYYMWILFRUUBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO3/c1-3-11-7(6-9)5-8(10)12-4-2/h5H,3-4,6H2,1-2H3.
What are the key properties of ethyl 4-bromo-3-ethoxybut-2-enoate?
ethyl 4-bromo-3-ethoxybut-2-enoate has a molecular weight of 237.09 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-ethoxybut-2-enoate is sourced from PubChem (CID 2777174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).