3,6,9,12,15-Pentaoxapentacosan-1-ol | C20H42O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CXE
FormulaC20H42O6
IUPAC InChI Key
QAXPOSPGRHYIHE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H42O6/c1-2-3-4-5-6-7-8-9-11-22-13-15-24-17-19-26-20-18-25-16-14-23-12-10-21/h21H,2-20H2,1H3
IUPAC Name
2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
Common Name3,6,9,12,15-Pentaoxapentacosan-1-ol
Canonical SMILES (Daylight)
CCCCCCCCCCOCCOCCOCCOCCOCCO
Number of atoms68
Net Charge0
Forcefieldmultiple
Molecule ID10844
ChemSpider ID147040
PDB hetId CXE
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 Time0:26:16 (hh:mm:ss)

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