4-bromo-2-ethyl-3-methylbut-2-enoic acid

C7H11BrO2 — CID 71436552

IUPAC4-bromo-2-ethyl-3-methylbut-2-enoic acid
SMILESCCC(C(=O)O)=C(C)CBr
InChIInChI=1S/C7H11BrO2/c1-3-6(7(9)10)5(2)4-8/h3-4H2,1-2H3,(H,9,10)
InChIKeyWKINTIVOGMBRLE-UHFFFAOYSA-N
MW207.07 g/mol
LogP2.19
Rot. Bonds3

About 4-bromo-2-ethyl-3-methylbut-2-enoic acid

4-bromo-2-ethyl-3-methylbut-2-enoic acid (PubChem CID 71436552) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is 4-bromo-2-ethyl-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-bromo-2-ethyl-3-methylbut-2-enoic acid
PubChem CID71436552
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name4-bromo-2-ethyl-3-methylbut-2-enoic acid
SMILESCCC(C(=O)O)=C(C)CBr
InChIInChI=1S/C7H11BrO2/c1-3-6(7(9)10)5(2)4-8/h3-4H2,1-2H3,(H,9,10)
InChIKeyWKINTIVOGMBRLE-UHFFFAOYSA-N
XLogP2.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 52.19
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

2-ethyl-3-methyl-4-phenylbut-2-enoic acid
CID 151965937
(E)-3-chlorooxycarbonyl-2-ethylpent-2-enoic acid
CID 88612694
2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene
CID 173437307
3-chloro-2-ethylpent-2-enoic acid
CID 139927928
2-ethyl-3,7,11-trimethyldodeca-2,6,10-trienoic acid
CID 173450762
2-(dicyanomethylidene)butanoic acid
CID 129021812
(Z)-2-ethyl-3-hydroxyhex-2-enoic acid
CID 173169828
(E)-3-ethyl-2-methyl-4-oxopent-2-enedioic acid
CID 87224687
(E)-2-hydroxy-3-methylpent-2-enoic acid
CID 23161417
1-bromopropan-2-one;ethane
CID 171800976
butan-2-one;ethane
CID 158905935
2-butan-2-ylideneoctanoic acid
CID 173391437

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-3-methylbut-2-enoic acid?
The IUPAC name of 4-bromo-2-ethyl-3-methylbut-2-enoic acid (CID 71436552) is 4-bromo-2-ethyl-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-bromo-2-ethyl-3-methylbut-2-enoic acid?
The canonical SMILES for 4-bromo-2-ethyl-3-methylbut-2-enoic acid is CCC(C(=O)O)=C(C)CBr.
What is the InChIKey of 4-bromo-2-ethyl-3-methylbut-2-enoic acid?
The InChIKey is WKINTIVOGMBRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-3-6(7(9)10)5(2)4-8/h3-4H2,1-2H3,(H,9,10).
What are the key properties of 4-bromo-2-ethyl-3-methylbut-2-enoic acid?
4-bromo-2-ethyl-3-methylbut-2-enoic acid has a molecular weight of 207.07 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-3-methylbut-2-enoic acid is sourced from PubChem (CID 71436552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).