Diethyl5-(hydroxymethyl)isophthalate | C13H16O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)B3FL
FormulaC13H16O5
IUPAC InChI Key
AMRPMZYDTZVKTP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H16O5/c1-3-17-12(15)10-5-9(8-14)6-11(7-10)13(16)18-4-2/h5-7,14H,3-4,8H2,1-2H3
IUPAC Name
diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate
Common NameDiethyl5-(hydroxymethyl)isophthalate
Canonical SMILES (Daylight)
CCOC(=O)c1cc(CO)cc(c1)C(=O)OCC
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274727
ChemSpider ID530381
ChEMBL ID 467882
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time19:27:54 (hh:mm:ss)

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