2,5,8,11,14,17,20,23,26,29-Decaoxahentriacontan-31-ol | C21H44O11 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)956I
FormulaC21H44O11
IUPAC InChI Key
YMBLPWKGRIGDBP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H44O11/c1-23-4-5-25-8-9-27-12-13-29-16-17-31-20-21-32-19-18-30-15-14-28-11-10-26-7-6-24-3-2-22/h22H,2-21H2,1H3
IUPAC Name
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
Common Name2,5,8,11,14,17,20,23,26,29-Decaoxahentriacontan-31-ol
Canonical SMILES (Daylight)
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
Number of atoms76
Net Charge0
Forcefieldmultiple
Molecule ID329043
ChemSpider ID11215143
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time0:04:52 (hh:mm:ss)

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