4-Isopropyl-2-methoxybenzaldehyde | C11H14O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Q2NV
FormulaC11H14O2
IUPAC InChI Key
BNWZDXYRMCZZMR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H14O2/c1-8(2)9-4-5-10(7-12)11(6-9)13-3/h4-8H,1-3H3
IUPAC Name
2-methoxy-4-propan-2-ylbenzaldehyde
Common Name4-Isopropyl-2-methoxybenzaldehyde
Canonical SMILES (Daylight)
COc1cc(ccc1C=O)C(C)C
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID115029
ChemSpider ID9107238
ChEMBL ID 161514
Visibility Public
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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:02:02 (hh:mm:ss)

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