C22H36 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F0RR
FormulaC22H36
IUPAC InChI Key
VKNHKPLBRZZWHD-BDHVOXNPSA-N
IUPAC InChI
InChI=1S/C22H36/c1-8-18(7)14-20(11-4)16-22(13-6)17-21(12-5)15-19(9-2)10-3/h8-9,11-13,18-22H,1-2,4-6,10,14-17H2,3,7H3/t18-,19-,20+,21-,22+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=C[C@H](C[C@@H](C[C@H](C=C)CC)C=C)C[C@H](C[C@@H](C=C)C)C=C
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID2051364
Visibility Public
Molecule Tags

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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:15:09 (hh:mm:ss)

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