(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

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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-Methoxybenzoyl)acrylic acid5711-41-167 % similar 3,4-Dimethoxycinnamic acid14737-89-461 % similar 3′,4′-Dimethoxycinnamic acid2316-26-961 % similar Veratric acid93-07-256 % similar (2E)-4-(4-Methylphenyl)-4-oxobut-2-enoic acid20972-36-555 % similar 3-(2,4,5-Trimethoxyphenyl)-2-propenoic acid24160-53-052 % similar 4-Oxo-4-phenyl-2-butenoic acid583-06-251 % similar (2E)-4-(4-Chlorophenyl)-4-oxo-2-butenoic acid6269-33-651 % 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 5-Acetyl-1,3-phenylene diacetate35086-59-0 4-[3,4-(Ethylenedioxy)phenyl]-4-oxobutyric acid54557-81-2 6,7,8-Trimethoxycoumarin6035-49-0 Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate81581-27-3

Elsewhere

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