4-[(Vinyloxy)carbonyl]benzoicacid | C10H8O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_W7W
FormulaC10H8O4
IUPAC InChI Key
ZVKPGHYZRCHUJO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H8O4/c1-2-14-10(13)8-5-3-7(4-6-8)9(11)12/h2-6H,1H2,(H,11,12)
IUPAC Name
4-ethenoxycarbonylbenzoic acid
Common Name4-[(Vinyloxy)carbonyl]benzoicacid
Canonical SMILES (Daylight)
C=COC(=O)c1ccc(cc1)C(=O)O
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID18428
ChemSpider ID23253639
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 Time5:20:07 (hh:mm:ss)

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