C21H30 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BZBV
FormulaC21H30
IUPAC InChI Key
BCUMFFLWJNKNOU-OEXJFKBNSA-N
IUPAC InChI
InChI=1S/C21H30/c1-3-17-6-10-19(11-7-17)21-14-12-20(13-15-21)18-8-4-16(2)5-9-18/h3-5,8-9,17,19-21H,1,6-7,10-15H2,2H3/t17-,19-,20-,21+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=C[C@@H]1CC[C@H](CC1)[C@@H]1CC[C@@H](CC1)c1ccc(cc1)C
Number of atoms51
Net Charge0
Forcefieldmultiple
Molecule ID1652347
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 (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 Time0:04:36 (hh:mm:ss)

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