C16H20O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1ZSK
FormulaC16H20O5
IUPAC InChI Key
FLPSQLAEXYKMGQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H20O5/c1-2-15(17)21-12-6-4-3-5-11-20-14-9-7-13(8-10-14)16(18)19/h2,7-10H,1,3-6,11-12H2,(H,18,19)
IUPAC Name
4-(6-prop-2-enoyloxyhexoxy)benzoic acid
Common Name
Canonical SMILES (Daylight)
C=CC(=O)OCCCCCCOc1ccc(cc1)C(=O)O
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID1670878
Visibility Public
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Format

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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 Time1:19:25 (hh:mm:ss)

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