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

C11H17BrO3 — CID 22451387

IUPACpropyl (E)-2-(2-bromoacetyl)hex-2-enoate
SMILESCCC/C=C(\C(=O)CBr)C(=O)OCCC
InChIInChI=1S/C11H17BrO3/c1-3-5-6-9(10(13)8-12)11(14)15-7-4-2/h6H,3-5,7-8H2,1-2H3/b9-6+
InChIKeyUFWYASSUSYRHAH-RMKNXTFCSA-N
MW277.16 g/mol
LogP2.63
Rot. Bonds7

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

propyl (E)-2-(2-bromoacetyl)hex-2-enoate (PubChem CID 22451387) has the molecular formula C11H17BrO3 and a molecular weight of 277.16 g/mol. Its IUPAC name is propyl (E)-2-(2-bromoacetyl)hex-2-enoate.

Molecular Properties

Compound Namepropyl (E)-2-(2-bromoacetyl)hex-2-enoate
PubChem CID22451387
Molecular FormulaC11H17BrO3
Molecular Weight277.16 g/mol
Exact Mass276.04
IUPAC Namepropyl (E)-2-(2-bromoacetyl)hex-2-enoate
SMILESCCC/C=C(\C(=O)CBr)C(=O)OCCC
InChIInChI=1S/C11H17BrO3/c1-3-5-6-9(10(13)8-12)11(14)15-7-4-2/h6H,3-5,7-8H2,1-2H3/b9-6+
InChIKeyUFWYASSUSYRHAH-RMKNXTFCSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 52.63
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 propyl (E)-2-(2-bromoacetyl)hex-2-enoate?
The IUPAC name of propyl (E)-2-(2-bromoacetyl)hex-2-enoate (CID 22451387) is propyl (E)-2-(2-bromoacetyl)hex-2-enoate.
What is the SMILES notation for propyl (E)-2-(2-bromoacetyl)hex-2-enoate?
The canonical SMILES for propyl (E)-2-(2-bromoacetyl)hex-2-enoate is CCC/C=C(\C(=O)CBr)C(=O)OCCC.
What is the InChIKey of propyl (E)-2-(2-bromoacetyl)hex-2-enoate?
The InChIKey is UFWYASSUSYRHAH-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H17BrO3/c1-3-5-6-9(10(13)8-12)11(14)15-7-4-2/h6H,3-5,7-8H2,1-2H3/b9-6+.
What are the key properties of propyl (E)-2-(2-bromoacetyl)hex-2-enoate?
propyl (E)-2-(2-bromoacetyl)hex-2-enoate has a molecular weight of 277.16 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-2-(2-bromoacetyl)hex-2-enoate is sourced from PubChem (CID 22451387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).