C15H22O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0Y8N
FormulaC15H22O2
IUPAC InChI Key
OWYDZNZVWCJEQZ-YVLXSGLVSA-N
IUPAC InChI
InChI=1S/C15H22O2/c1-9(2)12-8-13-10(3)5-6-15(13,17)11(4)7-14(12)16/h7,10,13,17H,5-6,8H2,1-4H3/t10-,13-,15+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H]1CC[C@]2([C@@H]1CC(=C(C)C)C(=O)C=C2C)O
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID1805203
Visibility Public
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Format

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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 Time9:08:01 (hh:mm:ss)

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