C15H22O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WMQH
FormulaC15H22O
IUPAC InChI Key
WJQUHMZHLUTNPJ-QWRGUYRKSA-N
IUPAC InChI
InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h10-11H,5-8H2,1-4H3/t10-,11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H]1CC(=O)C(=C(C)C)CC2=C1CC[C@@H]2C
Number of atoms38
Net Charge0
Forcefieldmultiple
Molecule ID1805197
Visibility Public
Molecule Tags

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 Time6:38:13 (hh:mm:ss)

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