4-(4-Butylphenyl)-4-oxobutanoic acid

C₁₄H₁₈O₃CAS 72271-71-7234.29 g/mol

Open in Covalent MOL file

Carboxylic acid Ketone

Properties

Molecular formula: C₁₄H₁₈O₃
Molar mass: 234.29 g/mol
Exact mass: 234.1256 Da
logP: 3.08Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 7

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

72271-71-7

SMILES

CCCCC1=CC=C(C=C1)C(=O)CCC(=O)O

InChIKey

CQXSYJVVDLNUAJ-UHFFFAOYSA-N

InChI

InChI=1S/C14H18O3/c1-2-3-4-11-5-7-12(8-6-11)13(15)9-10-14(16)17/h5-8H,2-4,9-10H2,1H3,(H,16,17)

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Names and synonyms

1 names

4-(4-N-Butylphenyl)-4-oxobutyric acid

Work with 4-(4-Butylphenyl)-4-oxobutanoic 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

3-(4-Ethylbenzoyl)propionic acid49594-75-470 % similar 3-Benzoylpropionic acid2051-95-861 % similar 4-(4-Methylphenyl)-4-oxobutanoic acid4619-20-961 % similar Fenbufen36330-85-559 % similar 4-Butylbenzoic acid20651-71-258 % similar 4-(4-Ethoxyphenyl)-4-oxobutanoic acid53623-37-357 % similar 3-(4-Fluorobenzoyl)propionic acid366-77-856 % similar 3-(4-Chlorobenzoyl)propionic acid3984-34-756 % similar

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

Same formula

Methyl α-cyclopentyl-α-hydroxybenzeneacetate19833-96-6 (±)-Cyclohexylphenylglycolic acid4335-77-7 Stiripentol49763-96-4 Ethyl (4-tert-butylphenyl)(oxo)acetate80120-36-1

Elsewhere

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