2-bromo-2-ethylbut-3-enoic acid

C6H9BrO2 — CID 154305040

IUPAC2-bromo-2-ethylbut-3-enoic acid
SMILESC=CC(Br)(CC)C(=O)O
InChIInChI=1S/C6H9BrO2/c1-3-6(7,4-2)5(8)9/h3H,1,4H2,2H3,(H,8,9)
InChIKeyMOHWAVZPWLAXEQ-UHFFFAOYSA-N
MW193.04 g/mol
LogP1.80
Rot. Bonds3

About 2-bromo-2-ethylbut-3-enoic acid

2-bromo-2-ethylbut-3-enoic acid (PubChem CID 154305040) has the molecular formula C6H9BrO2 and a molecular weight of 193.04 g/mol. Its IUPAC name is 2-bromo-2-ethylbut-3-enoic acid.

Molecular Properties

Compound Name2-bromo-2-ethylbut-3-enoic acid
PubChem CID154305040
Molecular FormulaC6H9BrO2
Molecular Weight193.04 g/mol
Exact Mass191.98
IUPAC Name2-bromo-2-ethylbut-3-enoic acid
SMILESC=CC(Br)(CC)C(=O)O
InChIInChI=1S/C6H9BrO2/c1-3-6(7,4-2)5(8)9/h3H,1,4H2,2H3,(H,8,9)
InChIKeyMOHWAVZPWLAXEQ-UHFFFAOYSA-N
XLogP1.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.04
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-ethenylpropanedioic acid
CID 87926855
bis(propane-1,1,1-triol);tris(prop-2-enoic acid)
CID 160840760
2,2-dimethylbutane;tris(prop-2-enoic acid)
CID 86744534
2-bromo-2-(2-methylbutan-2-yl)propanedioic acid
CID 12673913
2,3-dibromo-2-ethyl-3-methylbutanoic acid
CID 91152482
2-ethenyl-2-methylbut-3-enoic acid
CID 54134435
2-bromo-2-methylhept-6-enoic acid
CID 14195750
2-methyl-2-(tribromomethyl)pent-4-enoic acid
CID 118234821
2,2-diethylhex-5-enoic acid
CID 79006641
2-bromo-2-(chloromethyl)butanoic acid
CID 87916329
(2R)-2-(bromomethyl)-2-hydroxybut-3-enoic acid
CID 156876144
2,2,3,3-tetraethylbutanedioic acid
CID 23424098

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-ethylbut-3-enoic acid?
The IUPAC name of 2-bromo-2-ethylbut-3-enoic acid (CID 154305040) is 2-bromo-2-ethylbut-3-enoic acid.
What is the SMILES notation for 2-bromo-2-ethylbut-3-enoic acid?
The canonical SMILES for 2-bromo-2-ethylbut-3-enoic acid is C=CC(Br)(CC)C(=O)O.
What is the InChIKey of 2-bromo-2-ethylbut-3-enoic acid?
The InChIKey is MOHWAVZPWLAXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO2/c1-3-6(7,4-2)5(8)9/h3H,1,4H2,2H3,(H,8,9).
What are the key properties of 2-bromo-2-ethylbut-3-enoic acid?
2-bromo-2-ethylbut-3-enoic acid has a molecular weight of 193.04 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-ethylbut-3-enoic acid is sourced from PubChem (CID 154305040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).