3-Allyl-5-ethoxy-4-hydroxybenzaldehyde | C12H14O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)27KQ
FormulaC12H14O3
IUPAC InChI Key
GCRUTWYFGMDAHH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H14O3/c1-3-5-10-6-9(8-13)7-11(12(10)14)15-4-2/h3,6-8,14H,1,4-5H2,2H3
IUPAC Name
3-ethoxy-4-hydroxy-5-prop-2-enylbenzaldehyde
Common Name3-Allyl-5-ethoxy-4-hydroxybenzaldehyde
Canonical SMILES (Daylight)
CCOc1cc(C=O)cc(c1O)CC=C
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID149316
ChemSpider ID769748
ChEMBL ID 1565707
Visibility Public
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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, 20:13:53 (hh:mm:ss)

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