methyl (E)-2-(2-bromoacetyl)oct-2-enoate

C11H17BrO3 — CID 22451368

IUPACmethyl (E)-2-(2-bromoacetyl)oct-2-enoate
SMILESCCCCC/C=C(\C(=O)CBr)C(=O)OC
InChIInChI=1S/C11H17BrO3/c1-3-4-5-6-7-9(10(13)8-12)11(14)15-2/h7H,3-6,8H2,1-2H3/b9-7+
InChIKeyJTQJAROEOQMSRP-VQHVLOKHSA-N
MW277.16 g/mol
LogP2.63
Rot. Bonds7

About methyl (E)-2-(2-bromoacetyl)oct-2-enoate

methyl (E)-2-(2-bromoacetyl)oct-2-enoate (PubChem CID 22451368) has the molecular formula C11H17BrO3 and a molecular weight of 277.16 g/mol. Its IUPAC name is methyl (E)-2-(2-bromoacetyl)oct-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(2-bromoacetyl)oct-2-enoate
PubChem CID22451368
Molecular FormulaC11H17BrO3
Molecular Weight277.16 g/mol
Exact Mass276.04
IUPAC Namemethyl (E)-2-(2-bromoacetyl)oct-2-enoate
SMILESCCCCC/C=C(\C(=O)CBr)C(=O)OC
InChIInChI=1S/C11H17BrO3/c1-3-4-5-6-7-9(10(13)8-12)11(14)15-2/h7H,3-6,8H2,1-2H3/b9-7+
InChIKeyJTQJAROEOQMSRP-VQHVLOKHSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E)-2-(2-bromoacetyl)oct-2-enoate?
The IUPAC name of methyl (E)-2-(2-bromoacetyl)oct-2-enoate (CID 22451368) is methyl (E)-2-(2-bromoacetyl)oct-2-enoate.
What is the SMILES notation for methyl (E)-2-(2-bromoacetyl)oct-2-enoate?
The canonical SMILES for methyl (E)-2-(2-bromoacetyl)oct-2-enoate is CCCCC/C=C(\C(=O)CBr)C(=O)OC.
What is the InChIKey of methyl (E)-2-(2-bromoacetyl)oct-2-enoate?
The InChIKey is JTQJAROEOQMSRP-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H17BrO3/c1-3-4-5-6-7-9(10(13)8-12)11(14)15-2/h7H,3-6,8H2,1-2H3/b9-7+.
What are the key properties of methyl (E)-2-(2-bromoacetyl)oct-2-enoate?
methyl (E)-2-(2-bromoacetyl)oct-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 methyl (E)-2-(2-bromoacetyl)oct-2-enoate is sourced from PubChem (CID 22451368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).