chempirical

Diethyl 2-benzoylmalonate

C14H16O5CAS 1087-97-4264.28 g/mol

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Properties

Molecular formula
C14H16O5
Molar mass
264.28 g/mol
Exact mass
264.0998 Da
logP
1.61Crippen estimate
Polar surface area
69.7 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
6

Identifiers

CAS number
1087-97-4
SMILES
CCOC(=O)C(C(=O)C1=CC=CC=C1)C(=O)OCC
InChIKey
RIQBATDJIKIMBM-UHFFFAOYSA-N
InChI
InChI=1S/C14H16O5/c1-3-18-13(16)11(14(17)19-4-2)12(15)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3

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Names and synonyms

1 names
  • Benzoylmalonic acid diethyl ester

Work with Diethyl 2-benzoylmalonate

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

2,2-Diethoxyacetophenone6175-45-760 % similar Diethyl phenylmalonate83-13-660 % similar Ethyl α-chlorobenzeneacetate4773-33-557 % similar 1,3-Diethyl 2-(phenylmethyl)propanedioate607-81-857 % similar 1,1,1-Triethyl methanetricarboxylate6279-86-357 % similar Ethyl benzoate93-89-056 % similar (-)-Ethyl mandelate10606-72-155 % similar Ethyl α-bromobenzeneacetate2882-19-155 % similar

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

Elsewhere

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