methyl 2-(bromomethyl)-5-oxohex-2-enoate

C8H11BrO3 — CID 174913204

IUPACmethyl 2-(bromomethyl)-5-oxohex-2-enoate
SMILESCOC(=O)C(=CCC(C)=O)CBr
InChIInChI=1S/C8H11BrO3/c1-6(10)3-4-7(5-9)8(11)12-2/h4H,3,5H2,1-2H3
InChIKeyQKBYCQFGUUGDPS-UHFFFAOYSA-N
MW235.08 g/mol
LogP1.46
Rot. Bonds4

About methyl 2-(bromomethyl)-5-oxohex-2-enoate

methyl 2-(bromomethyl)-5-oxohex-2-enoate (PubChem CID 174913204) has the molecular formula C8H11BrO3 and a molecular weight of 235.08 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-5-oxohex-2-enoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-5-oxohex-2-enoate
PubChem CID174913204
Molecular FormulaC8H11BrO3
Molecular Weight235.08 g/mol
Exact Mass233.99
IUPAC Namemethyl 2-(bromomethyl)-5-oxohex-2-enoate
SMILESCOC(=O)C(=CCC(C)=O)CBr
InChIInChI=1S/C8H11BrO3/c1-6(10)3-4-7(5-9)8(11)12-2/h4H,3,5H2,1-2H3
InChIKeyQKBYCQFGUUGDPS-UHFFFAOYSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-5-oxohex-2-enoate?
The IUPAC name of methyl 2-(bromomethyl)-5-oxohex-2-enoate (CID 174913204) is methyl 2-(bromomethyl)-5-oxohex-2-enoate.
What is the SMILES notation for methyl 2-(bromomethyl)-5-oxohex-2-enoate?
The canonical SMILES for methyl 2-(bromomethyl)-5-oxohex-2-enoate is COC(=O)C(=CCC(C)=O)CBr.
What is the InChIKey of methyl 2-(bromomethyl)-5-oxohex-2-enoate?
The InChIKey is QKBYCQFGUUGDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO3/c1-6(10)3-4-7(5-9)8(11)12-2/h4H,3,5H2,1-2H3.
What are the key properties of methyl 2-(bromomethyl)-5-oxohex-2-enoate?
methyl 2-(bromomethyl)-5-oxohex-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 2-(bromomethyl)-5-oxohex-2-enoate is sourced from PubChem (CID 174913204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).