chempirical

Dimethyl allylmalonate

C8H12O4CAS 40637-56-7172.18 g/mol

Open in Covalent MOL file
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AlkeneEster

Properties

Molecular formula
C8H12O4
Molar mass
172.18 g/mol
Exact mass
172.0736 Da
logP
0.52Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Identifiers

CAS number
40637-56-7
SMILES
C=CCC(C(=O)OC)C(=O)OC
InChIKey
VZNFVLWVVHHMBG-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O4/c1-4-5-6(7(9)11-2)8(10)12-3/h4,6H,1,5H2,2-3H3

Weigh it out

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

Names and synonyms

7 names
  • Propanedioic acid, 2-(2-propen-1-yl)-, 1,3-dimethyl ester
  • Propanedioic acid, 2-propenyl-, dimethyl ester
  • Dimethyl 2-(prop-2-enyl)propane-1,3-dioate
  • 4,4-Bis(carboxymethoxy)-1-butene
  • Dimethyl 2-(2-propenyl)malonate
  • Dimethyl 2-allylmalonate
  • 1,3-Dimethyl 2-(prop-2-en-1-yl)propanedioate

Work with Dimethyl allylmalonate

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

Diethyl allylmalonate2049-80-161 % similar 1,3-Dimethyl 2-ethylpropanedioate26717-67-952 % similar 1,3-Dimethyl 2-(2-methylpropyl)propanedioate39520-24-650 % similar Dimethyl succinylsuccinate6289-46-950 % similar Methyl isobutyrate547-63-746 % similar 2-(2-Propen-1-yl)propanedioic acid2583-25-745 % similar Methyl 3-butenoate3724-55-845 % similar Methyl cyclopropanecarboxylate2868-37-345 % similar

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

Same formula

1,4-Cyclohexanedicarboxylic acid1076-97-7 Ethyl 2,4-dioxohexanoate13246-52-1 Diethyl maleate141-05-9 1,2-Cyclohexanedicarboxylic acid1687-30-5 (±)-trans-1,2-Cyclohexanedicarboxylic acid2305-32-0 cis-1,4-Diacetoxy-2-butene25260-60-0 (3Ar,4S,5R,6as)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[B]furan-2-one32233-40-2 1,3-Cyclohexanedicarboxylic acid3971-31-1

Elsewhere

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