ethyl 2-(2-bromoacetyl)pent-2-enoate

C9H13BrO3 — CID 54454296

IUPACethyl 2-(2-bromoacetyl)pent-2-enoate
SMILESCCC=C(C(=O)CBr)C(=O)OCC
InChIInChI=1S/C9H13BrO3/c1-3-5-7(8(11)6-10)9(12)13-4-2/h5H,3-4,6H2,1-2H3
InChIKeyWXCBKWUYUKZUEO-UHFFFAOYSA-N
MW249.10 g/mol
LogP1.85
Rot. Bonds5

About ethyl 2-(2-bromoacetyl)pent-2-enoate

ethyl 2-(2-bromoacetyl)pent-2-enoate (PubChem CID 54454296) has the molecular formula C9H13BrO3 and a molecular weight of 249.10 g/mol. Its IUPAC name is ethyl 2-(2-bromoacetyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl 2-(2-bromoacetyl)pent-2-enoate
PubChem CID54454296
Molecular FormulaC9H13BrO3
Molecular Weight249.10 g/mol
Exact Mass248.00
IUPAC Nameethyl 2-(2-bromoacetyl)pent-2-enoate
SMILESCCC=C(C(=O)CBr)C(=O)OCC
InChIInChI=1S/C9H13BrO3/c1-3-5-7(8(11)6-10)9(12)13-4-2/h5H,3-4,6H2,1-2H3
InChIKeyWXCBKWUYUKZUEO-UHFFFAOYSA-N
XLogP1.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 51.85
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-methylpent-2-enoate
CID 6436311
ethyl 2-(2,2-difluoroacetyl)pent-2-enoate
CID 91525911
ethyl (2Z)-2-ethylidene-3-oxopentanoate
CID 58198751
ethyl (Z)-2-fluoropent-2-enoate
CID 14691806
ethyl (E)-2-(bromomethyl)but-2-enoate
CID 10910713
ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397
acetylene;diethyl 2-ethylidenepropanedioate
CID 90822746
diethyl 2-(3-oxopropylidene)propanedioate
CID 24973386
diethyl 2-(2-ethoxyethylidene)propanedioate
CID 54239244
ethyl (E)-4-bromo-2-methylbut-2-enoate;methane
CID 158230787
diethyl 2-(2-nitroethylidene)propanedioate
CID 174558606
diethyl 2-(methoxymethylidene)propanedioate
CID 3016162

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromoacetyl)pent-2-enoate?
The IUPAC name of ethyl 2-(2-bromoacetyl)pent-2-enoate (CID 54454296) is ethyl 2-(2-bromoacetyl)pent-2-enoate.
What is the SMILES notation for ethyl 2-(2-bromoacetyl)pent-2-enoate?
The canonical SMILES for ethyl 2-(2-bromoacetyl)pent-2-enoate is CCC=C(C(=O)CBr)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-bromoacetyl)pent-2-enoate?
The InChIKey is WXCBKWUYUKZUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO3/c1-3-5-7(8(11)6-10)9(12)13-4-2/h5H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-(2-bromoacetyl)pent-2-enoate?
ethyl 2-(2-bromoacetyl)pent-2-enoate has a molecular weight of 249.10 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromoacetyl)pent-2-enoate is sourced from PubChem (CID 54454296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).