(E)-3-bromo-2-methylbut-2-enoic acid

C5H7BrO2 — CID 819060

IUPAC(E)-3-bromo-2-methylbut-2-enoic acid
SMILESC/C(Br)=C(/C)C(=O)O
InChIInChI=1S/C5H7BrO2/c1-3(4(2)6)5(7)8/h1-2H3,(H,7,8)/b4-3+
InChIKeyJYWSJFSJLIAEOC-ONEGZZNKSA-N
MW179.01 g/mol
LogP1.76
Rot. Bonds1

About (E)-3-bromo-2-methylbut-2-enoic acid

(E)-3-bromo-2-methylbut-2-enoic acid (PubChem CID 819060) has the molecular formula C5H7BrO2 and a molecular weight of 179.01 g/mol. Its IUPAC name is (E)-3-bromo-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-bromo-2-methylbut-2-enoic acid
PubChem CID819060
Molecular FormulaC5H7BrO2
Molecular Weight179.01 g/mol
Exact Mass177.96
IUPAC Name(E)-3-bromo-2-methylbut-2-enoic acid
SMILESC/C(Br)=C(/C)C(=O)O
InChIInChI=1S/C5H7BrO2/c1-3(4(2)6)5(7)8/h1-2H3,(H,7,8)/b4-3+
InChIKeyJYWSJFSJLIAEOC-ONEGZZNKSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.01
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-bromo-2-methylbut-2-enoic acid?
The IUPAC name of (E)-3-bromo-2-methylbut-2-enoic acid (CID 819060) is (E)-3-bromo-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-3-bromo-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-3-bromo-2-methylbut-2-enoic acid is C/C(Br)=C(/C)C(=O)O.
What is the InChIKey of (E)-3-bromo-2-methylbut-2-enoic acid?
The InChIKey is JYWSJFSJLIAEOC-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H7BrO2/c1-3(4(2)6)5(7)8/h1-2H3,(H,7,8)/b4-3+.
What are the key properties of (E)-3-bromo-2-methylbut-2-enoic acid?
(E)-3-bromo-2-methylbut-2-enoic acid has a molecular weight of 179.01 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-bromo-2-methylbut-2-enoic acid is sourced from PubChem (CID 819060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).