Diethyl(2R)-2-(2-oxopropyl)succinate | C11H18O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OJW7
FormulaC11H18O5
IUPAC InChI Key
AAPVOVKOHNCXJA-SECBINFHSA-N
IUPAC InChI
InChI=1S/C11H18O5/c1-4-15-10(13)7-9(6-8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3/t9-/m1/s1
IUPAC Name
diethyl (2R)-2-(2-oxopropyl)butanedioate
Common NameDiethyl(2R)-2-(2-oxopropyl)succinate
Canonical SMILES (Daylight)
CCOC(=O)C[C@@H](CC(=O)C)C(=O)OCC
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID288785
ChemSpider ID26399194
ChEMBL ID 1741871
Visibility Public
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1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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