chempirical

2,3-Dimethoxy-2,5-cyclohexadiene-1,4-dione

C8H8O4CAS 3117-02-0168.15 g/mol

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AlkeneEtherKetone

Properties

Molecular formula
C8H8O4
Molar mass
168.15 g/mol
Exact mass
168.0423 Da
Melting point
66–67 °C
logP
0.20Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
3117-02-0
SMILES
COC1=C(OC)C(=O)C=CC1=O
InChIKey
NADHCXOXVRHBHC-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4/c1-11-7-5(9)3-4-6(10)8(7)12-2/h3-4H,1-2H3

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Names and synonyms

8 names
  • 2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-
  • p-Benzoquinone, 2,3-dimethoxy-
  • Quinone, 2,3-dimethoxy-
  • 2,3-Dimethoxybenzoquinone
  • 2,3-Dimethoxyquinone
  • 2,3-Dimethoxy-1,4-benzoquinone
  • 2,3-Dimethoxy-p-benzoquinone
  • NSC 56335

Work with 2,3-Dimethoxy-2,5-cyclohexadiene-1,4-dione

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

2,3-Dimethoxy-5-methyl-1,4-benzoquinone605-94-750 % similar Dimethyl maleate624-48-645 % similar Dimethyl fumarate624-49-745 % similar Methyl E-crotonate623-43-840 % similar Dimethyl carbonate616-38-638 % similar Methyl trans-β-methoxyacrylate5788-17-037 % similar Methyl propionate554-12-136 % similar Methyl glyoxylate922-68-936 % similar

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

Same formula

3,4-Dihydroxyphenylacetic acid102-32-9 5-(Acetoxymethyl)-2-furaldehyde10551-58-3 4-Hydroxymandelic acid1198-84-1 Vanillic acid121-34-6 (4-Hydroxyphenoxy)acetic acid1878-84-8 Methyl 3,4-dihydroxybenzoate2150-43-8 3,5-Dihydroxybenzoic acid methyl ester2150-44-9 Methyl 2,6-dihydroxybenzoate2150-45-0

Elsewhere

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