methyl (Z)-2-(2-bromoacetyl)pent-2-enoate

C8H11BrO3 — CID 11183927

IUPACmethyl (Z)-2-(2-bromoacetyl)pent-2-enoate
SMILESCC/C=C(/C(=O)CBr)C(=O)OC
InChIInChI=1S/C8H11BrO3/c1-3-4-6(7(10)5-9)8(11)12-2/h4H,3,5H2,1-2H3/b6-4-
InChIKeyUCJWRLOFQOGOEC-XQRVVYSFSA-N
MW235.08 g/mol
LogP1.46
Rot. Bonds4

About methyl (Z)-2-(2-bromoacetyl)pent-2-enoate

methyl (Z)-2-(2-bromoacetyl)pent-2-enoate (PubChem CID 11183927) has the molecular formula C8H11BrO3 and a molecular weight of 235.08 g/mol. Its IUPAC name is methyl (Z)-2-(2-bromoacetyl)pent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(2-bromoacetyl)pent-2-enoate
PubChem CID11183927
Molecular FormulaC8H11BrO3
Molecular Weight235.08 g/mol
Exact Mass233.99
IUPAC Namemethyl (Z)-2-(2-bromoacetyl)pent-2-enoate
SMILESCC/C=C(/C(=O)CBr)C(=O)OC
InChIInChI=1S/C8H11BrO3/c1-3-4-6(7(10)5-9)8(11)12-2/h4H,3,5H2,1-2H3/b6-4-
InChIKeyUCJWRLOFQOGOEC-XQRVVYSFSA-N
XLogP1.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 51.46
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 methyl (Z)-2-(2-bromoacetyl)pent-2-enoate?
The IUPAC name of methyl (Z)-2-(2-bromoacetyl)pent-2-enoate (CID 11183927) is methyl (Z)-2-(2-bromoacetyl)pent-2-enoate.
What is the SMILES notation for methyl (Z)-2-(2-bromoacetyl)pent-2-enoate?
The canonical SMILES for methyl (Z)-2-(2-bromoacetyl)pent-2-enoate is CC/C=C(/C(=O)CBr)C(=O)OC.
What is the InChIKey of methyl (Z)-2-(2-bromoacetyl)pent-2-enoate?
The InChIKey is UCJWRLOFQOGOEC-XQRVVYSFSA-N. The full InChI is InChI=1S/C8H11BrO3/c1-3-4-6(7(10)5-9)8(11)12-2/h4H,3,5H2,1-2H3/b6-4-.
What are the key properties of methyl (Z)-2-(2-bromoacetyl)pent-2-enoate?
methyl (Z)-2-(2-bromoacetyl)pent-2-enoate has a molecular weight of 235.08 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(2-bromoacetyl)pent-2-enoate is sourced from PubChem (CID 11183927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).