chempirical

Methyl 2-formyl-3-oxopropanoate

C5H6O4CAS 50427-65-1130.10 g/mol

Open in Covalent MOL file
OOOO
AldehydeEster

Properties

Molecular formula
C5H6O4
Molar mass
130.10 g/mol
Exact mass
130.0266 Da
logP
-0.83Crippen estimate
Polar surface area
60.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Identifiers

CAS number
50427-65-1
SMILES
COC(=O)C(C=O)C=O
InChIKey
RTFMHSWZEMCDIM-UHFFFAOYSA-N
InChI
InChI=1S/C5H6O4/c1-9-5(8)4(2-6)3-7/h2-4H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • Methyl diformylacetate
  • Methoxycarbonylmalonaldehyde
  • Propanoic acid, 2-formyl-3-oxo-, methyl ester
  • Methyl2-formyl-3-oxopropanoate
  • Methyl 2-formyl-3-oxo-propanoate

Work with Methyl 2-formyl-3-oxopropanoate

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

Methyl difluoroacetate433-53-452 % similar Methyl formylphenylacetate5894-79-148 % similar Methyl isobutyrate547-63-748 % similar Dimethyl methylmalonate609-02-948 % similar Methyl dichloroacetate116-54-146 % similar Dimethyl (2S,3S)-2,3-dihydroxybutanedioate13171-64-746 % similar Methyl cyclopropanecarboxylate2868-37-346 % similar Dimethyl chloromalonate28868-76-046 % similar

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

Same formula

Glutaconic acid1724-02-3 Monomethyl fumarate2756-87-8 Monomethyl maleate3052-50-4 Citraconic acid498-23-7 Mesaconic acid498-24-8 (2R)-Tetrahydro-5-oxo-2-furancarboxylic acid53558-93-3 1,1-Cyclopropanedicarboxylic acid598-10-7 Itaconic acid97-65-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook