2-(4-(1,1,3,3-Tetramethylbutyl)phenoxy)ethanol | C16H26O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SBWV
FormulaC16H26O2
IUPAC InChI Key
JYCQQPHGFMYQCF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3
IUPAC Name
2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol
Common Name2-(4-(1,1,3,3-Tetramethylbutyl)phenoxy)ethanol
Canonical SMILES (Daylight)
OCCOc1ccc(cc1)C(CC(C)(C)C)(C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID459019
ChemSpider ID5388
ChEMBL ID 39763
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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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Data

Current Processing StateCompleted
Total Processing Time4:28:10 (hh:mm:ss)

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