methyl (E)-5-bromo-4-oxohex-2-enoate

C7H9BrO3 — CID 5370375

IUPACmethyl (E)-5-bromo-4-oxohex-2-enoate
SMILESCOC(=O)/C=C/C(=O)C(C)Br
InChIInChI=1S/C7H9BrO3/c1-5(8)6(9)3-4-7(10)11-2/h3-5H,1-2H3/b4-3+
InChIKeyHMLWILXKMCDVPT-ONEGZZNKSA-N
MW221.05 g/mol
LogP1.07
Rot. Bonds3

About methyl (E)-5-bromo-4-oxohex-2-enoate

methyl (E)-5-bromo-4-oxohex-2-enoate (PubChem CID 5370375) has the molecular formula C7H9BrO3 and a molecular weight of 221.05 g/mol. Its IUPAC name is methyl (E)-5-bromo-4-oxohex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-bromo-4-oxohex-2-enoate
PubChem CID5370375
Molecular FormulaC7H9BrO3
Molecular Weight221.05 g/mol
Exact Mass219.97
IUPAC Namemethyl (E)-5-bromo-4-oxohex-2-enoate
SMILESCOC(=O)/C=C/C(=O)C(C)Br
InChIInChI=1S/C7H9BrO3/c1-5(8)6(9)3-4-7(10)11-2/h3-5H,1-2H3/b4-3+
InChIKeyHMLWILXKMCDVPT-ONEGZZNKSA-N
XLogP1.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.05
LogP ≤ 51.07
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

Methyl (2E)-5-bromopent-2-enoate
CID 5773758
(E)-methyl 4-bromopent-2-enoate
CID 12882384
Ethyl (e)-5-bromo-4-oxo-2-pentenoate
CID 11593763
methyl (Z)-5-bromopent-2-enoate
CID 44126893
methyl (E)-6-bromohex-2-enoate
CID 17797797
Methyl 4-bromohex-2-enoate
CID 53935084
Methyl 4-oxohexenoate
CID 85440062
methyl (Z)-2-bromopent-2-enoate
CID 134901650
Methyl (e)-4-bromohex-2-enoate
CID 13296697
Methyl (e)-2-bromohex-2-enoate
CID 129696374
methyl (Z)-2-bromo-4-oxopent-2-enoate
CID 5476361
4,5-Dibromohex-2-enoic acid, methyl ester
CID 5371479

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-bromo-4-oxohex-2-enoate?
The IUPAC name of methyl (E)-5-bromo-4-oxohex-2-enoate (CID 5370375) is methyl (E)-5-bromo-4-oxohex-2-enoate.
What is the SMILES notation for methyl (E)-5-bromo-4-oxohex-2-enoate?
The canonical SMILES for methyl (E)-5-bromo-4-oxohex-2-enoate is COC(=O)/C=C/C(=O)C(C)Br.
What is the InChIKey of methyl (E)-5-bromo-4-oxohex-2-enoate?
The InChIKey is HMLWILXKMCDVPT-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H9BrO3/c1-5(8)6(9)3-4-7(10)11-2/h3-5H,1-2H3/b4-3+.
What are the key properties of methyl (E)-5-bromo-4-oxohex-2-enoate?
methyl (E)-5-bromo-4-oxohex-2-enoate has a molecular weight of 221.05 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-bromo-4-oxohex-2-enoate is sourced from PubChem (CID 5370375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).