Methyl(2E,4E)-5-(1,3-benzodioxol-5-yl)-2,4-pentadienoate | C13H12O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)05GO
FormulaC13H12O4
IUPAC InChI Key
VOZJBFJHMHRLDN-ZUVMSYQZSA-N
IUPAC InChI
InChI=1S/C13H12O4/c1-15-13(14)5-3-2-4-10-6-7-11-12(8-10)17-9-16-11/h2-8H,9H2,1H3/b4-2+,5-3+
IUPAC Name
methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
Common NameMethyl(2E,4E)-5-(1,3-benzodioxol-5-yl)-2,4-pentadienoate
Canonical SMILES (Daylight)
COC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID140205
ChemSpider ID8096656
ChEMBL ID 42965
Visibility Public
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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 Time1 day, 7:24:02 (hh:mm:ss)

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