2-Cyclohexylethylacetate | C10H18O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LCEV
FormulaC10H18O2
IUPAC InChI Key
NOTFZGFABLVTIG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H18O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h10H,2-8H2,1H3
IUPAC Name
2-Cyclohexylethyl acetate
Common Name2-Cyclohexylethylacetate
Canonical SMILES (Daylight)
CC(=O)OCCC1CCCCC1
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID175279
ChemSpider ID28550
ChEMBL ID 3560993
Visibility Public
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Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time9 days, 9:37:06 (hh:mm:ss)

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