beta-Ionone | C13H20O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ID3
FormulaC13H20O
IUPAC InChI Key
PSQYTAPXSHCGMF-BQYQJAHWSA-N
IUPAC InChI
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
IUPAC Name
4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one (E)-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one
Common Namebeta-Ionone
Canonical SMILES (Daylight)
CC(=O)/C=C/C1=C(C)CCCC1(C)C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID12760
ChemSpider ID553581
ChEMBL ID 559945
PDB hetId ID3
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2 days, 13:39:11 (hh:mm:ss)

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