3-(4-Methoxyphenyl)-2-cyclohexen-1-one | C13H14O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZQ77
FormulaC13H14O2
IUPAC InChI Key
LZLAMHMLEQQGAP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H14O2/c1-15-13-7-5-10(6-8-13)11-3-2-4-12(14)9-11/h5-9H,2-4H2,1H3
IUPAC Name
3-(4-methoxyphenyl)cyclohex-2-en-1-one
Common Name3-(4-Methoxyphenyl)-2-cyclohexen-1-one
Canonical SMILES (Daylight)
COc1ccc(cc1)C1=CC(=O)CCC1
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID154106
ChemSpider ID326645
ChEMBL ID 3186649
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 Time1 day, 15:37:58 (hh:mm:ss)

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