ethyl (E)-8-bromo-2-methyl-7-oxooct-2-enoate

C11H17BrO3 — CID 11842769

IUPACethyl (E)-8-bromo-2-methyl-7-oxooct-2-enoate
SMILESCCOC(=O)/C(C)=C/CCCC(=O)CBr
InChIInChI=1S/C11H17BrO3/c1-3-15-11(14)9(2)6-4-5-7-10(13)8-12/h6H,3-5,7-8H2,1-2H3/b9-6+
InChIKeyLLYXEKDRRRHTMO-RMKNXTFCSA-N
MW277.16 g/mol
LogP2.63
Rot. Bonds7

About ethyl (E)-8-bromo-2-methyl-7-oxooct-2-enoate

ethyl (E)-8-bromo-2-methyl-7-oxooct-2-enoate (PubChem CID 11842769) has the molecular formula C11H17BrO3 and a molecular weight of 277.16 g/mol. Its IUPAC name is ethyl (E)-8-bromo-2-methyl-7-oxooct-2-enoate.

Molecular Properties

Compound Nameethyl (E)-8-bromo-2-methyl-7-oxooct-2-enoate
PubChem CID11842769
Molecular FormulaC11H17BrO3
Molecular Weight277.16 g/mol
Exact Mass276.04
IUPAC Nameethyl (E)-8-bromo-2-methyl-7-oxooct-2-enoate
SMILESCCOC(=O)/C(C)=C/CCCC(=O)CBr
InChIInChI=1S/C11H17BrO3/c1-3-15-11(14)9(2)6-4-5-7-10(13)8-12/h6H,3-5,7-8H2,1-2H3/b9-6+
InChIKeyLLYXEKDRRRHTMO-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 ethyl (E)-8-bromo-2-methyl-7-oxooct-2-enoate?
The IUPAC name of ethyl (E)-8-bromo-2-methyl-7-oxooct-2-enoate (CID 11842769) is ethyl (E)-8-bromo-2-methyl-7-oxooct-2-enoate.
What is the SMILES notation for ethyl (E)-8-bromo-2-methyl-7-oxooct-2-enoate?
The canonical SMILES for ethyl (E)-8-bromo-2-methyl-7-oxooct-2-enoate is CCOC(=O)/C(C)=C/CCCC(=O)CBr.
What is the InChIKey of ethyl (E)-8-bromo-2-methyl-7-oxooct-2-enoate?
The InChIKey is LLYXEKDRRRHTMO-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H17BrO3/c1-3-15-11(14)9(2)6-4-5-7-10(13)8-12/h6H,3-5,7-8H2,1-2H3/b9-6+.
What are the key properties of ethyl (E)-8-bromo-2-methyl-7-oxooct-2-enoate?
ethyl (E)-8-bromo-2-methyl-7-oxooct-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 ethyl (E)-8-bromo-2-methyl-7-oxooct-2-enoate is sourced from PubChem (CID 11842769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).