(10E,12Z)-10,12-Hexadecadienal | C16H28O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TBS0
FormulaC16H28O
IUPAC InChI Key
OSFASEAZCNYZBW-SCFJQAPRSA-N
IUPAC InChI
InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,16H,2-3,8-15H2,1H3/b5-4-,7-6+
IUPAC Name
(10E,12Z)-hexadeca-10,12-dienal
Common Name(10E,12Z)-10,12-Hexadecadienal
Canonical SMILES (Daylight)
CCC/C=C\C=C\CCCCCCCCC=O
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID719205
ChemSpider ID9097795
PDB hetId B7M
Visibility Public
Molecule Tags

Format

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:18:23 (hh:mm:ss)

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