2',5'-Dimethoxycinnamic acid

C₁₁H₁₂O₄CAS 161282-95-7208.21 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid Ether

Properties

Molecular formula: C₁₁H₁₂O₄
Molar mass: 208.21 g/mol
Exact mass: 208.0736 Da
logP: 1.80Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 4
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation80% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

161282-95-7

SMILES

COC1=CC(=C(C=C1)OC)/C=C/C(=O)O

InChIKey

JPQWWJZORKTMIZ-ZZXKWVIFSA-N

InChI

InChI=1S/C11H12O4/c1-14-9-4-5-10(15-2)8(7-9)3-6-11(12)13/h3-7H,1-2H3,(H,12,13)/b6-3+

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Names and synonyms

1 names

2,5-Dimethoxycinnamic acid

Work with 2',5'-Dimethoxycinnamic 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

3-(2,5-Dimethoxyphenyl)-2-propenoic acid10538-51-9Stereo not defined

Similar compounds

2,4-Dimethoxycinnamic acid6972-61-879 % similar 5-Bromo-2-methoxycinnamic acid40803-53-073 % similar 3-(2,4,5-Trimethoxyphenyl)-2-propenoic acid24160-53-068 % similar trans-2-Methoxycinnamic acid1011-54-767 % similar 2-Methoxycinnamic acid6099-03-267 % similar 3-(2,3,4-Trimethoxyphenyl)-2-propenoic acid33130-03-965 % similar 4-Methoxycinnamic acid830-09-162 % similar 4-Methoxycinnamic acid943-89-562 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl caffeate102-37-4 Methyl (2R,3S)-3-(4-methoxyphenyl)-2-oxiranecarboxylate105560-93-8 3,4-Dimethoxycinnamic acid14737-89-4 6,7-Dimethoxy-1,4-dihydro-3H-isochromen-3-one16135-41-4 (2E)-3-(2,4-Dimethoxyphenyl)-2-propenoic acid16909-09-4 3-(3,5-Dimethoxyphenyl)-2-propenoic acid16909-11-8 Methyl 4-methoxy-β-oxobenzenepropanoate22027-50-5

Elsewhere

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