5-[(1E,3E)-4-(4-Hydroxyphenyl)-1,3-butadien-1-yl]-1,3-benzenediol | C16H14O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J1GU
FormulaC16H14O3
IUPAC InChI Key
OTIFOXGFOBXFRX-ZPUQHVIOSA-N
IUPAC InChI
InChI=1S/C16H14O3/c17-14-7-5-12(6-8-14)3-1-2-4-13-9-15(18)11-16(19)10-13/h1-11,17-19H/b3-1+,4-2+
IUPAC Name
5-[(1E,3E)-4-(4-hydroxyphenyl)buta-1,3-dienyl]benzene-1,3-diol
Common Name5-[(1E,3E)-4-(4-Hydroxyphenyl)-1,3-butadien-1-yl]-1,3-benzenediol
Canonical SMILES (Daylight)
Oc1ccc(cc1)/C=C/C=C/c1cc(O)cc(c1)O
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249481
ChemSpider ID20580063
ChEMBL ID 1641661
Visibility Public
Molecule Tags

Format

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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
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Data

Current Processing StateCompleted
Total Processing Time1 day, 15:31:03 (hh:mm:ss)

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