chempirical

Embelin

C17H26O4CAS 550-24-3294.39 g/mol

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HOOOHO
AlkeneKetone

Properties

Molecular formula
C17H26O4
Molar mass
294.39 g/mol
Exact mass
294.1831 Da
Density
0.27 g/mL
Melting point
142.5 °C
logP
4.31Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
10

Identifiers

CAS number
550-24-3
SMILES
CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey
IRSFLDGTOHBADP-UHFFFAOYSA-N
InChI
InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3

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Names and synonyms

8 names
  • 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-undecyl-
  • p-Benzoquinone, 2,5-dihydroxy-3-undecyl-
  • 2,5-Dihydroxy-3-undecyl-2,5-cyclohexadiene-1,4-dione
  • Embelic acid
  • Emberine
  • NSC 91874
  • 2,5-Dihydroxy-3-undecyl-1,4-benzoquinone
  • 2,5-Dihydroxy-3-undecylcyclohexa-2,5-dien-1,4-dione

Work with Embelin

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

Enanthic acid111-14-841 % similar Pelargonic acid112-05-041 % similar Undecylic acid112-37-841 % similar Behenic acid112-85-641 % similar Caprylic acid124-07-241 % similar Lauric acid143-07-741 % similar Heneicosylic acid2363-71-541 % similar Tricosylic acid2433-96-741 % similar

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

Same formula

Gingerol23513-14-6

Elsewhere

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