chempirical

Methyl coumalate

C7H6O4CAS 6018-41-3154.12 g/mol

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Ester

Properties

Molecular formula
C7H6O4
Molar mass
154.12 g/mol
Exact mass
154.0266 Da
Melting point
73–74 °C
logP
0.43Crippen estimate
Polar surface area
56.5 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
1

Identifiers

CAS number
6018-41-3
SMILES
COC(=O)c1ccc(=O)oc1
InChIKey
HHWWWZQYHPFCBY-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O4/c1-10-7(9)5-2-3-6(8)11-4-5/h2-4H,1H3

Weigh it out

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Names and synonyms

11 names
  • 2H-Pyran-5-carboxylic acid, 2-oxo-, methyl ester
  • Glutaconic acid, 4-(hydroxymethylene)-, δ-lactone, methyl ester
  • Coumalic acid methyl ester
  • 5-(Carbomethoxy)-2-pyrone
  • Methyl 2-oxo-2H-pyran-5-carboxylate
  • Methyl 2-pyrone-5-carboxylate
  • Methyl cumalate
  • Cumalic acid methyl ester
  • 5-(Methoxycarbonyl)-2-pyrone
  • NSC 137387
  • NSC 34627

Work with Methyl coumalate

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

Dimethyl terephthalate120-61-659 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-558 % similar Methyl furan-3-carboxylate13129-23-256 % similar Methyl 4-biphenylcarboxylate720-75-251 % similar Methyl 3,4-dihydroxybenzoate2150-43-850 % similar 2,6-Dimethyl 2,6-naphthalenedicarboxylate840-65-350 % similar Methyl P-toluate99-75-250 % similar Methyl 4-chlorobenzoate1126-46-149 % similar

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

Same formula

3,4,5-Trihydroxybenzaldehyde13677-79-7 Patulin149-29-1 2,3,4-Trihydroxybenzaldehyde2144-08-3 2,6-Dihydroxybenzoic acid303-07-1 2,3-Dihydroxybenzoic acid303-38-8 2,4,5-Trihydroxybenzaldehyde35094-87-2 2,4,6-Trihydroxybenzaldehyde487-70-7 Gentisic acid490-79-9

Elsewhere

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