trans-4-tert-Butylcyclohexanol | C10H20O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OCPV
FormulaC10H20O
IUPAC InChI Key
CCOQPGVQAWPUPE-KYZUINATSA-N
IUPAC InChI
InChI=1S/C10H20O/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9,11H,4-7H2,1-3H3/t8-,9-
IUPAC Name
Common Nametrans-4-tert-Butylcyclohexanol
Canonical SMILES (Daylight)
O[C@@H]1CC[C@H](CC1)C(C)(C)C
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID190466
ChemSpider ID10254353
ChEMBL ID 1886723
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 Time2:22:15 (hh:mm:ss)

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