C21H26O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JVLN
FormulaC21H26O2
IUPAC InChI Key
WNBFPAKRCJNBBS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H26O2/c1-3-5-6-8-18-11-15-20(16-12-18)23-21(22)19-13-9-17(7-4-2)10-14-19/h9-16H,3-8H2,1-2H3
IUPAC Name
(4-pentylphenyl) 4-propylbenzoate
Common Name
Canonical SMILES (Daylight)
CCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)CCC
Number of atoms49
Net Charge0
Forcefieldmultiple
Molecule ID1670820
Visibility Public
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Molecular Dynamics (MD) Files

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:32:08 (hh:mm:ss)

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