furfurylideneacetone | C8H8O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RFDH
FormulaC8H8O2
IUPAC InChI Key
GBKGJMYPQZODMI-SNAWJCMRSA-N
IUPAC InChI
InChI=1S/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3/b5-4+
IUPAC Name
4-furan-2-ylbut-3-en-2-one (E)-4-furan-2-ylbut-3-en-2-one
Common Namefurfurylideneacetone
Canonical SMILES (Daylight)
CC(=O)/C=C/c1ccco1
Number of atoms18
Net Charge0
Forcefieldmultiple
Molecule ID45880
ChemSpider ID643086
ChEMBL ID 105424
Visibility Public
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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 Time15 days, 22:56:18 (hh:mm:ss)

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