(E)-4-bromo-2-methylbut-2-enoic acid

C5H7BrO2 — CID 10910138

IUPAC(E)-4-bromo-2-methylbut-2-enoic acid
SMILESC/C(=C\CBr)C(=O)O
InChIInChI=1S/C5H7BrO2/c1-4(2-3-6)5(7)8/h2H,3H2,1H3,(H,7,8)/b4-2+
InChIKeyATLBQYLERQCFBC-DUXPYHPUSA-N
MW179.01 g/mol
LogP1.41
Rot. Bonds2

About (E)-4-bromo-2-methylbut-2-enoic acid

(E)-4-bromo-2-methylbut-2-enoic acid (PubChem CID 10910138) has the molecular formula C5H7BrO2 and a molecular weight of 179.01 g/mol. Its IUPAC name is (E)-4-bromo-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-bromo-2-methylbut-2-enoic acid
PubChem CID10910138
Molecular FormulaC5H7BrO2
Molecular Weight179.01 g/mol
Exact Mass177.96
IUPAC Name(E)-4-bromo-2-methylbut-2-enoic acid
SMILESC/C(=C\CBr)C(=O)O
InChIInChI=1S/C5H7BrO2/c1-4(2-3-6)5(7)8/h2H,3H2,1H3,(H,7,8)/b4-2+
InChIKeyATLBQYLERQCFBC-DUXPYHPUSA-N
XLogP1.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.01
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

CID 125468
CID 125468
CID 643798
CID 643798
CID 638129
CID 638129
CID 643915
CID 643915
CID 6656
CID 6656
CID 558884
CID 558884
CID 6436411
CID 6436411
CID 874
CID 874
CID 819060
CID 819060
CID 84140
CID 84140
CID 6449799
CID 6449799
CID 638781
CID 638781

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-bromo-2-methylbut-2-enoic acid (CID 10910138) is (E)-4-bromo-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-bromo-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-bromo-2-methylbut-2-enoic acid is C/C(=C\CBr)C(=O)O.
What is the InChIKey of (E)-4-bromo-2-methylbut-2-enoic acid?
The InChIKey is ATLBQYLERQCFBC-DUXPYHPUSA-N. The full InChI is InChI=1S/C5H7BrO2/c1-4(2-3-6)5(7)8/h2H,3H2,1H3,(H,7,8)/b4-2+.
What are the key properties of (E)-4-bromo-2-methylbut-2-enoic acid?
(E)-4-bromo-2-methylbut-2-enoic acid has a molecular weight of 179.01 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-2-methylbut-2-enoic acid is sourced from PubChem (CID 10910138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).