chempirical

4-[3,4-(Ethylenedioxy)phenyl]-4-oxobutyric acid

C12H12O5CAS 54557-81-2236.22 g/mol

Open in Covalent MOL file
OOOOOH
Carboxylic acidEtherKetone

Properties

Molecular formula
C12H12O5
Molar mass
236.22 g/mol
Exact mass
236.0685 Da
logP
1.51Crippen estimate
Polar surface area
72.8 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4

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
54557-81-2
SMILES
C1COC2=C(O1)C=CC(=C2)C(=O)CCC(=O)O
InChIKey
LMDXEMFSAHAGGP-UHFFFAOYSA-N
InChI
InChI=1S/C12H12O5/c13-9(2-4-12(14)15)8-1-3-10-11(7-8)17-6-5-16-10/h1,3,7H,2,4-6H2,(H,14,15)

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Names and synonyms

1 names
  • 4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid

Work with 4-[3,4-(Ethylenedioxy)phenyl]-4-oxobutyric 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-Bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one4629-54-361 % similar 2,3-Dihydro-1,4-benzodioxin-6-carboxylic acid4442-54-058 % similar 3-Fluoro-4-methoxy-γ-oxobenzenebutanoic acid347-63-758 % similar 4-(4-Ethoxyphenyl)-4-oxobutanoic acid53623-37-357 % similar 4-Bromo-γ-oxobenzenebutanoic acid6340-79-056 % similar 2-Bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one35970-34-454 % similar 3-Benzoylpropionic acid2051-95-853 % similar 3-(4-Fluorobenzoyl)propionic acid366-77-853 % similar

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

Same formula

Pmk glycidate13605-48-6 3-[4-(Acetyloxy)-3-methoxyphenyl]-2-propenoic acid2596-47-6 1-[3,5-Bis(acetyloxy)phenyl]ethanone35086-59-0 6,7,8-Trimethoxycoumarin6035-49-0 (2E)-4-(3,4-Dimethoxyphenyl)-4-oxo-2-butenoic acid80937-23-1 Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate81581-27-3

Elsewhere

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