4-(4-Methoxy-2,3,6-trimethylphenyl)-but-3-en-2-one

C₁₄H₁₈O₂CAS 54757-47-0218.30 g/mol

Open in Covalent MOL file

Alkene Ether Ketone

Properties

Molecular formula: C₁₄H₁₈O₂
Molar mass: 218.30 g/mol
Exact mass: 218.1307 Da
logP: 3.22Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3
Double bonds: EE/Z, in SMILES order

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

54757-47-0

SMILES

CC1=CC(=C(C(=C1/C=C/C(=O)C)C)C)OC

InChIKey

NMRRLIHKRCVLLQ-VOTSOKGWSA-N

InChI

InChI=1S/C14H18O2/c1-9-8-14(16-5)12(4)11(3)13(9)7-6-10(2)15/h6-8H,1-5H3/b7-6+

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Names and synonyms

1 names

(E)-(4-Methoxy-2,3,6-trimethylphenyl)-3-buten-2-one

Work with 4-(4-Methoxy-2,3,6-trimethylphenyl)-but-3-en-2-one

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

4-Methoxy-2,3,6-trimethylbenzaldehyde54344-92-257 % similar Acitretin55079-83-957 % similar Etretinate54350-48-053 % similar [5-(4-Methoxy-2,3,6-trimethylphenyl)-3-methyl-2,4-pentadien-1-yl]triphenylphosphonium bromide54757-44-749 % similar Dehydrozingerone1080-12-246 % similar 4-Methoxy-2,3,6-trimethylbenzenesulfonyl chloride80745-07-940 % similar 2,3,4-Trimethoxy-6-methylbenzaldehyde22383-85-340 % similar 1-Methoxy-2,3,5-trimethylbenzene20469-61-838 % similar

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

Same formula

Cinnamyl isovalerate140-27-2 Amyl cinnamate3487-99-8 Cyclohexylphenylacetic acid3894-09-5 cis-3-Hexenyl phenylacetate42436-07-7 Isoamyl cinnamate7779-65-9

Elsewhere

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