methyl (2E,4E)-5-bromo-5-methoxypenta-2,4-dienoate

C7H9BrO3 — CID 89224166

IUPACmethyl (2E,4E)-5-bromo-5-methoxypenta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C(/Br)OC
InChIInChI=1S/C7H9BrO3/c1-10-6(8)4-3-5-7(9)11-2/h3-5H,1-2H3/b5-3+,6-4-
InChIKeyYBKILFQUWOFPCS-UZNMPDEFSA-N
MW221.05 g/mol
LogP1.60
Rot. Bonds3

About methyl (2E,4E)-5-bromo-5-methoxypenta-2,4-dienoate

methyl (2E,4E)-5-bromo-5-methoxypenta-2,4-dienoate (PubChem CID 89224166) has the molecular formula C7H9BrO3 and a molecular weight of 221.05 g/mol. Its IUPAC name is methyl (2E,4E)-5-bromo-5-methoxypenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-bromo-5-methoxypenta-2,4-dienoate
PubChem CID89224166
Molecular FormulaC7H9BrO3
Molecular Weight221.05 g/mol
Exact Mass219.97
IUPAC Namemethyl (2E,4E)-5-bromo-5-methoxypenta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C(/Br)OC
InChIInChI=1S/C7H9BrO3/c1-10-6(8)4-3-5-7(9)11-2/h3-5H,1-2H3/b5-3+,6-4-
InChIKeyYBKILFQUWOFPCS-UZNMPDEFSA-N
XLogP1.60
TPSA35.53 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 ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-5-methylhexa-2,4-dienoate
CID 23246793
6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid
CID 72725941
dimethyl octa-2,4,6-trienedioate
CID 5250542
(2Z,4E,6Z,8E,10Z,12E,14Z,16Z,18Z)-20-methoxy-4,8,12,16-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
CID 92532880
dimethyl (2E,4Z)-2-fluorohexa-2,4-dienedioate
CID 10419960
(2Z,4E)-1-hydroxy-6-methoxy-1,6-dioxohexa-2,4-dien-2-olate
CID 122706191
methyl (2E,4E)-6-oxohepta-2,4-dienoate
CID 13383933
CID 160615105
CID 160615105
methyl 4-bromohexa-2,4-dienoate
CID 71325947
methyl (2E,4E)-6-amino-6-oxohexa-2,4-dienoate
CID 15562430
18-methoxy-4,8,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid
CID 163060981
(2E,4Z,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
CID 175795333

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-bromo-5-methoxypenta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-bromo-5-methoxypenta-2,4-dienoate (CID 89224166) is methyl (2E,4E)-5-bromo-5-methoxypenta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-bromo-5-methoxypenta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-bromo-5-methoxypenta-2,4-dienoate is COC(=O)/C=C/C=C(/Br)OC.
What is the InChIKey of methyl (2E,4E)-5-bromo-5-methoxypenta-2,4-dienoate?
The InChIKey is YBKILFQUWOFPCS-UZNMPDEFSA-N. The full InChI is InChI=1S/C7H9BrO3/c1-10-6(8)4-3-5-7(9)11-2/h3-5H,1-2H3/b5-3+,6-4-.
What are the key properties of methyl (2E,4E)-5-bromo-5-methoxypenta-2,4-dienoate?
methyl (2E,4E)-5-bromo-5-methoxypenta-2,4-dienoate has a molecular weight of 221.05 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-bromo-5-methoxypenta-2,4-dienoate is sourced from PubChem (CID 89224166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).