C22H33NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H2NK
FormulaC22H33NO4
IUPAC InChI Key
ZEALOWKOSCQALV-AWIWLPLMSA-N
IUPAC InChI
InChI=1S/C22H33NO4/c1-17(2)7-5-8-18(3)9-6-10-19(4)14-16-27-22(26)13-15-23-20(24)11-12-21(23)25/h7,9,14H,5-6,8,10-13,15-16H2,1-4H3/b18-9+,19-14+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C/C(=C\COC(=O)CCN1C(=O)CCC1=O)/CC/C=C(\CCC=C(C)C)/C
Number of atoms60
Net Charge0
Forcefieldmultiple
Molecule ID356001
Visibility Public
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NMR Parameters

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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Current Processing StateCompleted
Total Processing Time0:08:09 (hh:mm:ss)

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