C32H54O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8KWR
FormulaC32H54O4
IUPAC InChI Key
UDIHATRCBULOKW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C32H54O4/c1-4-5-6-7-8-10-13-16-21-26-35-31(33)29-24-19-20-25-30(29)32(34)36-27-22-17-14-11-9-12-15-18-23-28(2)3/h19-20,24-25,28H,4-18,21-23,26-27H2,1-3H3
IUPAC Name
O1-(11-methyldodecyl) O2-undecyl benzene-1,2-dicarboxylate
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC(C)C
Number of atoms90
Net Charge0
Forcefieldmultiple
Molecule ID366331
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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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 Time0:08:11 (hh:mm:ss)

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