chempirical

[8]-Shogaol

C19H28O3CAS 36700-45-5304.43 g/mol

Open in Covalent MOL file
OOHO
AlkeneEtherKetonePhenol

Properties

Molecular formula
C19H28O3
Molar mass
304.43 g/mol
Exact mass
304.2038 Da
logP
4.82Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
11

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
36700-45-5
SMILES
CCCCCCCC=CC(=O)CCc1ccc(O)c(OC)c1
InChIKey
LGZSMXJRMTYABD-UHFFFAOYSA-N
InChI
InChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-10,12,14-15,21H,3-8,11,13H2,1-2H3

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Names and synonyms

2 names
  • 4-Dodecen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-
  • 1-(4-Hydroxy-3-methoxyphenyl)-4-dodecen-3-one

Work with [8]-Shogaol

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

[10]-Shogaol36752-54-2100 % similar (6)-Shogaol555-66-898 % similar Paradol27113-22-067 % similar (8)-Gingerol23513-08-858 % similar (10)-Gingerol23513-15-758 % similar Tetrahydrocurcumin36062-04-157 % similar Gingerol23513-14-656 % similar Ethyl 3-(4-hydroxy-3-methoxyphenyl)propionate61292-90-855 % similar

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

Same formula

7α-Hydroxy-DHEA53-00-9 4-Ethoxyphenyl trans-4-butylcyclohexanecarboxylate67589-47-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook