(2E)-4-(3,4-Dimethoxyphenyl)-4-oxo-2-butenoic acid

C₁₂H₁₂O₅CAS 80937-23-1236.22 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid Ether Ketone

Properties

Molecular formula: C₁₂H₁₂O₅
Molar mass: 236.22 g/mol
Exact mass: 236.0685 Da
Melting point: 181 °C
logP: 1.53Crippen estimate
Polar surface area: 72.8 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 5
Double bonds: EE/Z, in SMILES order

Identifiers

CAS number

80937-23-1

SMILES

COc1ccc(C(=O)/C=C/C(=O)O)cc1OC

InChIKey

QUWWWXPLUJFEHM-GQCTYLIASA-N

InChI

InChI=1S/C12H12O5/c1-16-10-5-3-8(7-11(10)17-2)9(13)4-6-12(14)15/h3-7H,1-2H3,(H,14,15)/b6-4+

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

2-Butenoic acid, 4-(3,4-dimethoxyphenyl)-4-oxo-, (2E)-
2-Butenoic acid, 4-(3,4-dimethoxyphenyl)-4-oxo-, (E)-
trans-β-(m,p-Dimethoxybenzoyl)acrylic acid

Work with (2E)-4-(3,4-Dimethoxyphenyl)-4-oxo-2-butenoic 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-Dimethoxycinnamic acid14737-89-461 % similar 3′,4′-Dimethoxycinnamic acid2316-26-961 % similar Veratric acid93-07-256 % similar 3-(2,4,5-Trimethoxyphenyl)-2-propenoic acid24160-53-052 % similar 4-Oxo-4-phenyl-2-butenoic acid583-06-251 % similar 3-(2,5-Dimethoxyphenyl)-2-propenoic acid10538-51-951 % similar 3,4-Dimethoxyacetophenone1131-62-050 % similar 3-(2,3,4-Trimethoxyphenyl)-2-propenoic acid33130-03-950 % similar

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

Same formula

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook