(Z)-4-bromo-3-methylbut-2-enoic acid

C5H7BrO2 — CID 6093039

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

About (Z)-4-bromo-3-methylbut-2-enoic acid

(Z)-4-bromo-3-methylbut-2-enoic acid (PubChem CID 6093039) has the molecular formula C5H7BrO2 and a molecular weight of 179.01 g/mol. Its IUPAC name is (Z)-4-bromo-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-bromo-3-methylbut-2-enoic acid
PubChem CID6093039
Molecular FormulaC5H7BrO2
Molecular Weight179.01 g/mol
Exact Mass177.96
IUPAC Name(Z)-4-bromo-3-methylbut-2-enoic acid
SMILESC/C(=C/C(=O)O)CBr
InChIInChI=1S/C5H7BrO2/c1-4(3-6)2-5(7)8/h2H,3H2,1H3,(H,7,8)/b4-2-
InChIKeyYULJPXSLWCGOOB-RQOWECAXSA-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

Bromomesaconic acid
CID 6449799
3-Bromobut-2-enoic acid
CID 53439552
2-Butenoicacid, 4-bromo-3-methyl-
CID 317073
gamma-Bromotiglic acid
CID 10910138
3-Bromo-2-butenoic acid
CID 12471975
(E)-3-Bromo-2-butenoic Acid
CID 12471976
4-Bromo-2-methyl-2-butenoic acid
CID 53661307
2-(Bromomethyl)but-2-enoic acid
CID 53792596
fluoro (E)-4-bromo-3-methylbut-2-enoate
CID 142596772
fluoro (Z)-2-(bromomethyl)but-2-enoate
CID 142927702
4-Bromo-3-(bromomethyl)but-2-enoic acid
CID 277806
(2E)-4-Bromo-3-methyl-2-butenoic acid
CID 6383248

Frequently Asked Questions

What is the IUPAC name of (Z)-4-bromo-3-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-bromo-3-methylbut-2-enoic acid (CID 6093039) is (Z)-4-bromo-3-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-bromo-3-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-bromo-3-methylbut-2-enoic acid is C/C(=C/C(=O)O)CBr.
What is the InChIKey of (Z)-4-bromo-3-methylbut-2-enoic acid?
The InChIKey is YULJPXSLWCGOOB-RQOWECAXSA-N. The full InChI is InChI=1S/C5H7BrO2/c1-4(3-6)2-5(7)8/h2H,3H2,1H3,(H,7,8)/b4-2-.
What are the key properties of (Z)-4-bromo-3-methylbut-2-enoic acid?
(Z)-4-bromo-3-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 (Z)-4-bromo-3-methylbut-2-enoic acid is sourced from PubChem (CID 6093039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).