C29H52O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JT3R
FormulaC29H52O2
IUPAC InChI Key
MITNMAQTJYKEQC-PNHLSOANSA-N
IUPAC InChI
InChI=1S/C29H52O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(5)29(30)31-25-24-27(4)22-20-21-26(2)3/h21,24H,5-20,22-23,25H2,1-4H3/b27-24-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCC(=C)C(=O)OC/C=C(\CCC=C(C)C)/C
Number of atoms83
Net Charge0
Forcefieldmultiple
Molecule ID371336
Visibility Public
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Format

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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 Time0:08:06 (hh:mm:ss)

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