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

C4H5BrO3 — CID 21430697

IUPAC(E)-4-bromo-4-hydroxybut-2-enoic acid
SMILESO=C(O)/C=C/C(O)Br
InChIInChI=1S/C4H5BrO3/c5-3(6)1-2-4(7)8/h1-3,6H,(H,7,8)/b2-1+
InChIKeyWJXNAWVHRDGHMB-OWOJBTEDSA-N
MW180.98 g/mol
LogP0.34
Rot. Bonds2

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

(E)-4-bromo-4-hydroxybut-2-enoic acid (PubChem CID 21430697) has the molecular formula C4H5BrO3 and a molecular weight of 180.98 g/mol. Its IUPAC name is (E)-4-bromo-4-hydroxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-bromo-4-hydroxybut-2-enoic acid
PubChem CID21430697
Molecular FormulaC4H5BrO3
Molecular Weight180.98 g/mol
Exact Mass179.94
IUPAC Name(E)-4-bromo-4-hydroxybut-2-enoic acid
SMILESO=C(O)/C=C/C(O)Br
InChIInChI=1S/C4H5BrO3/c5-3(6)1-2-4(7)8/h1-3,6H,(H,7,8)/b2-1+
InChIKeyWJXNAWVHRDGHMB-OWOJBTEDSA-N
XLogP0.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.98
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-4-hydroxybut-2-enoic acid?
The IUPAC name of (E)-4-bromo-4-hydroxybut-2-enoic acid (CID 21430697) is (E)-4-bromo-4-hydroxybut-2-enoic acid.
What is the SMILES notation for (E)-4-bromo-4-hydroxybut-2-enoic acid?
The canonical SMILES for (E)-4-bromo-4-hydroxybut-2-enoic acid is O=C(O)/C=C/C(O)Br.
What is the InChIKey of (E)-4-bromo-4-hydroxybut-2-enoic acid?
The InChIKey is WJXNAWVHRDGHMB-OWOJBTEDSA-N. The full InChI is InChI=1S/C4H5BrO3/c5-3(6)1-2-4(7)8/h1-3,6H,(H,7,8)/b2-1+.
What are the key properties of (E)-4-bromo-4-hydroxybut-2-enoic acid?
(E)-4-bromo-4-hydroxybut-2-enoic acid has a molecular weight of 180.98 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-4-hydroxybut-2-enoic acid is sourced from PubChem (CID 21430697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).