4-Ethyl-3-iodo-α,α-dimethylbenzeneacetic acid

C₁₂H₁₅IO₂CAS 1256584-73-2318.15 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₁₂H₁₅IO₂
Molar mass: 318.15 g/mol
Exact mass: 318.0117 Da
logP: 3.22Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 3

Identifiers

CAS number

1256584-73-2

SMILES

CCc1ccc(C(C)(C)C(=O)O)cc1I

InChIKey

RUVGXZCQYVEAKQ-UHFFFAOYSA-N

InChI

InChI=1S/C12H15IO2/c1-4-8-5-6-9(7-10(8)13)12(2,3)11(14)15/h5-7H,4H2,1-3H3,(H,14,15)

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Names and synonyms

2 names

Benzeneacetic acid, 4-ethyl-3-iodo-α,α-dimethyl-
2-(4-Ethyl-3-iodophenyl)-2-methylpropanoic acid

Work with 4-Ethyl-3-iodo-α,α-dimethylbenzeneacetic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-(4-Ethylphenyl)-2-methylpropanoic acid1247119-83-059 % similar 2-Methyl-2-phenylpropanoic acid826-55-148 % similar 4-(2-Hydroxyethyl)-α,α-dimethylbenzeneacetic acid552301-45-847 % similar 2-(4-Bromophenyl)-2-methylpropanoic acid32454-35-647 % similar 4-Chloro-α,α-dimethylbenzeneacetic acid6258-30-647 % similar 1,1-Dimethylethyl 6-cyano-2-[1-(4-ethyl-3-iodophenyl)-1-methylethyl]-1H-indole-3-carboxylate1256584-75-437 % similar 1-Ethyl-2-iodobenzene18282-40-137 % similar 2-Ethyl-2-phenylbutyric acid5465-28-135 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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