ethyl (E)-2-(2-bromoacetyl)hex-2-enoate

C10H15BrO3 — CID 22451355

IUPACethyl (E)-2-(2-bromoacetyl)hex-2-enoate
SMILESCCC/C=C(\C(=O)CBr)C(=O)OCC
InChIInChI=1S/C10H15BrO3/c1-3-5-6-8(9(12)7-11)10(13)14-4-2/h6H,3-5,7H2,1-2H3/b8-6+
InChIKeyNHLIVMGITDUFTI-SOFGYWHQSA-N
MW263.13 g/mol
LogP2.24
Rot. Bonds6

About ethyl (E)-2-(2-bromoacetyl)hex-2-enoate

ethyl (E)-2-(2-bromoacetyl)hex-2-enoate (PubChem CID 22451355) has the molecular formula C10H15BrO3 and a molecular weight of 263.13 g/mol. Its IUPAC name is ethyl (E)-2-(2-bromoacetyl)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(2-bromoacetyl)hex-2-enoate
PubChem CID22451355
Molecular FormulaC10H15BrO3
Molecular Weight263.13 g/mol
Exact Mass262.02
IUPAC Nameethyl (E)-2-(2-bromoacetyl)hex-2-enoate
SMILESCCC/C=C(\C(=O)CBr)C(=O)OCC
InChIInChI=1S/C10H15BrO3/c1-3-5-6-8(9(12)7-11)10(13)14-4-2/h6H,3-5,7H2,1-2H3/b8-6+
InChIKeyNHLIVMGITDUFTI-SOFGYWHQSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(2-bromoacetyl)hex-2-enoate?
The IUPAC name of ethyl (E)-2-(2-bromoacetyl)hex-2-enoate (CID 22451355) is ethyl (E)-2-(2-bromoacetyl)hex-2-enoate.
What is the SMILES notation for ethyl (E)-2-(2-bromoacetyl)hex-2-enoate?
The canonical SMILES for ethyl (E)-2-(2-bromoacetyl)hex-2-enoate is CCC/C=C(\C(=O)CBr)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-(2-bromoacetyl)hex-2-enoate?
The InChIKey is NHLIVMGITDUFTI-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H15BrO3/c1-3-5-6-8(9(12)7-11)10(13)14-4-2/h6H,3-5,7H2,1-2H3/b8-6+.
What are the key properties of ethyl (E)-2-(2-bromoacetyl)hex-2-enoate?
ethyl (E)-2-(2-bromoacetyl)hex-2-enoate has a molecular weight of 263.13 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(2-bromoacetyl)hex-2-enoate is sourced from PubChem (CID 22451355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).