Ethyl3-acetyl-4-oxopentanoate | C9H14O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7567
FormulaC9H14O4
IUPAC InChI Key
NKGFIBABDQHCHZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H14O4/c1-4-13-9(12)5-8(6(2)10)7(3)11/h8H,4-5H2,1-3H3
IUPAC Name
Common NameEthyl3-acetyl-4-oxopentanoate
Canonical SMILES (Daylight)
CCOC(=O)CC(C(=O)C)C(=O)C
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID124714
ChemSpider ID79230
ChEMBL ID 3560165
Visibility Public
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Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time8:59:17 (hh:mm:ss)

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