trans-4-t-Pentylcyclohexanol | C11H22O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)980N
FormulaC11H22O
IUPAC InChI Key
VDQZABQVXYELSI-MGCOHNPYSA-N
IUPAC InChI
InChI=1S/C11H22O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9-10,12H,4-8H2,1-3H3/t9-,10-
IUPAC Name
Common Nametrans-4-t-Pentylcyclohexanol
Canonical SMILES (Daylight)
CCC(C)([C@H]1CC[C@@H](CC1)O)C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID296798
ChemSpider ID19971182
ChEMBL ID 3183330
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 Time34 days, 22:59:59 (hh:mm:ss)

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