(2R)-2-[(2R)-2-Hydroxypropoxy]-1-propanol | C6H14O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_P4E
FormulaC6H14O3
IUPAC InChI Key
DUFKCOQISQKSAV-PHDIDXHHSA-N
IUPAC InChI
InChI=1S/C6H14O3/c1-5(8)4-9-6(2)3-7/h5-8H,3-4H2,1-2H3/t5-,6-/m1/s1
IUPAC Name
Common Name(2R)-2-[(2R)-2-Hydroxypropoxy]-1-propanol
Canonical SMILES (Daylight)
OC[C@H](OC[C@H](O)C)C
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID9230
ChemSpider ID5324223
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 Time7 days, 14:52:55 (hh:mm:ss)

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