methyl 2-bromo-3-[(E)-but-2-enoxy]propanoate

C8H13BrO3 — CID 81092651

IUPACmethyl 2-bromo-3-[(E)-but-2-enoxy]propanoate
SMILESC/C=C/COCC(Br)C(=O)OC
InChIInChI=1S/C8H13BrO3/c1-3-4-5-12-6-7(9)8(10)11-2/h3-4,7H,5-6H2,1-2H3/b4-3+
InChIKeyUVFIYNCRQCYEKS-ONEGZZNKSA-N
MW237.09 g/mol
LogP1.52
Rot. Bonds5

About methyl 2-bromo-3-[(E)-but-2-enoxy]propanoate

methyl 2-bromo-3-[(E)-but-2-enoxy]propanoate (PubChem CID 81092651) has the molecular formula C8H13BrO3 and a molecular weight of 237.09 g/mol. Its IUPAC name is methyl 2-bromo-3-[(E)-but-2-enoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(E)-but-2-enoxy]propanoate
PubChem CID81092651
Molecular FormulaC8H13BrO3
Molecular Weight237.09 g/mol
Exact Mass236.00
IUPAC Namemethyl 2-bromo-3-[(E)-but-2-enoxy]propanoate
SMILESC/C=C/COCC(Br)C(=O)OC
InChIInChI=1S/C8H13BrO3/c1-3-4-5-12-6-7(9)8(10)11-2/h3-4,7H,5-6H2,1-2H3/b4-3+
InChIKeyUVFIYNCRQCYEKS-ONEGZZNKSA-N
XLogP1.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.09
LogP ≤ 51.52
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate
CID 104559740
methyl 2-bromo-3-(2,3-dihydroxypropoxy)propanoate
CID 86130589
methyl 2-bromo-4-oxobutanoate
CID 141401171
[(E)-but-2-enyl] 2,2-dibromoacetate
CID 19833073
dimethyl 2-[(Z)-but-2-enyl]propanedioate
CID 12599389
1-bromo-3-but-2-enoxy-2-methylpropane
CID 77052570
3-[(E)-but-2-enoxy]propanamide
CID 62276924
methyl 2-bromo-3-cyclobutyloxypropanoate
CID 81092556
4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate
CID 102248901
1-O-[(E)-but-2-enyl] 4-O-methyl 3-cyano-2-oxobutanedioate
CID 163920216
methyl 2-bromo-3-[(2-chlorophenyl)methoxy]propanoate
CID 81091609
3-[(Z)-but-2-enoxy]propanoic acid
CID 10351812

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(E)-but-2-enoxy]propanoate?
The IUPAC name of methyl 2-bromo-3-[(E)-but-2-enoxy]propanoate (CID 81092651) is methyl 2-bromo-3-[(E)-but-2-enoxy]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(E)-but-2-enoxy]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(E)-but-2-enoxy]propanoate is C/C=C/COCC(Br)C(=O)OC.
What is the InChIKey of methyl 2-bromo-3-[(E)-but-2-enoxy]propanoate?
The InChIKey is UVFIYNCRQCYEKS-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H13BrO3/c1-3-4-5-12-6-7(9)8(10)11-2/h3-4,7H,5-6H2,1-2H3/b4-3+.
What are the key properties of methyl 2-bromo-3-[(E)-but-2-enoxy]propanoate?
methyl 2-bromo-3-[(E)-but-2-enoxy]propanoate has a molecular weight of 237.09 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(E)-but-2-enoxy]propanoate is sourced from PubChem (CID 81092651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).