(4R)-4-Vinylcyclohexene | C8H12 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SRX4
FormulaC8H12
IUPAC InChI Key
BBDKZWKEPDTENS-QMMMGPOBSA-N
IUPAC InChI
InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2/t8-/m0/s1
IUPAC Name
(4R)-4-ethenylcyclohexene
Common Name(4R)-4-Vinylcyclohexene
Canonical SMILES (Daylight)
C=C[C@@H]1CCC=CC1
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID38518
ChemSpider ID9312229
ChEMBL ID 1330194
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time3:59:18 (hh:mm:ss)

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