2-Cyclohexyl-6-methylphenol | C13H18O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3O93
FormulaC13H18O
IUPAC InChI Key
YCUALLYXPZGZFN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H18O/c1-10-6-5-9-12(13(10)14)11-7-3-2-4-8-11/h5-6,9,11,14H,2-4,7-8H2,1H3
IUPAC Name
Common Name2-Cyclohexyl-6-methylphenol
Canonical SMILES (Daylight)
Oc1c(cccc1C)C1CCCCC1
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID199269
ChemSpider ID172884
ChEMBL ID 29928
Visibility Public
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Format

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 Time34 days, 22:59:59 (hh:mm:ss)

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