methyl (E)-7-bromo-6-oxohept-2-enoate

C8H11BrO3 — CID 11842766

IUPACmethyl (E)-7-bromo-6-oxohept-2-enoate
SMILESCOC(=O)/C=C/CCC(=O)CBr
InChIInChI=1S/C8H11BrO3/c1-12-8(11)5-3-2-4-7(10)6-9/h3,5H,2,4,6H2,1H3/b5-3+
InChIKeyLYGPZUPMHKBWHZ-HWKANZROSA-N
MW235.08 g/mol
LogP1.46
Rot. Bonds5

About methyl (E)-7-bromo-6-oxohept-2-enoate

methyl (E)-7-bromo-6-oxohept-2-enoate (PubChem CID 11842766) has the molecular formula C8H11BrO3 and a molecular weight of 235.08 g/mol. Its IUPAC name is methyl (E)-7-bromo-6-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7-bromo-6-oxohept-2-enoate
PubChem CID11842766
Molecular FormulaC8H11BrO3
Molecular Weight235.08 g/mol
Exact Mass233.99
IUPAC Namemethyl (E)-7-bromo-6-oxohept-2-enoate
SMILESCOC(=O)/C=C/CCC(=O)CBr
InChIInChI=1S/C8H11BrO3/c1-12-8(11)5-3-2-4-7(10)6-9/h3,5H,2,4,6H2,1H3/b5-3+
InChIKeyLYGPZUPMHKBWHZ-HWKANZROSA-N
XLogP1.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

Ethyl (E)-7-bromohept-2-enoate
CID 10243149
methyl (E)-6-bromohex-2-enoate
CID 17797797
methyl (E)-7-bromohept-2-enoate
CID 20185568
methyl (E)-6-oxohept-2-enoate
CID 11298094
methyl (2E)-4-oxo-2,7-octadienoate
CID 13610657
dimethyl (2Z,7E)-2-(bromomethyl)nona-2,7-dienedioate
CID 17755897
5-Bromo-4-oxohex-2-enoic acid, methyl ester
CID 5370375
methyl (2Z)-2-bromoocta-2,7-dienoate
CID 10657257
ethyl (2E,7E)-10-bromodeca-2,7-dienoate
CID 10778762
tert-butyl (E)-8-bromo-7-oxooct-2-enoate
CID 11737862
methyl (E)-8-bromo-3-methyl-7-oxooct-2-enoate
CID 11842770
ethyl (E)-10-bromo-9-oxodec-2-enoate
CID 11842771

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-bromo-6-oxohept-2-enoate?
The IUPAC name of methyl (E)-7-bromo-6-oxohept-2-enoate (CID 11842766) is methyl (E)-7-bromo-6-oxohept-2-enoate.
What is the SMILES notation for methyl (E)-7-bromo-6-oxohept-2-enoate?
The canonical SMILES for methyl (E)-7-bromo-6-oxohept-2-enoate is COC(=O)/C=C/CCC(=O)CBr.
What is the InChIKey of methyl (E)-7-bromo-6-oxohept-2-enoate?
The InChIKey is LYGPZUPMHKBWHZ-HWKANZROSA-N. The full InChI is InChI=1S/C8H11BrO3/c1-12-8(11)5-3-2-4-7(10)6-9/h3,5H,2,4,6H2,1H3/b5-3+.
What are the key properties of methyl (E)-7-bromo-6-oxohept-2-enoate?
methyl (E)-7-bromo-6-oxohept-2-enoate has a molecular weight of 235.08 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-bromo-6-oxohept-2-enoate is sourced from PubChem (CID 11842766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).