C17H24O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L2OZ
FormulaC17H24O2
IUPAC InChI Key
ZJEIKKWTVCQWMY-YWALDVPYSA-N
IUPAC InChI
InChI=1S/C17H28O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9,13,15H2,1H3/b14-10-/t16-,17+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCC/C=C\[C@@H](CC#CC[C@@H](C=C)O)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1249945
ChEMBL ID 69018
Visibility Public
Molecule Tags

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 Time2:40:31 (hh:mm:ss)

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