(2R)-1-Methoxy-2-propanol | C4H10O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_V4U
FormulaC4H10O2
IUPAC InChI Key
ARXJGSRGQADJSQ-SCSAIBSYSA-N
IUPAC InChI
InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3/t4-/m1/s1
IUPAC Name
(2R)-1-methoxypropan-2-ol
Common Name(2R)-1-Methoxy-2-propanol
Canonical SMILES (Daylight)
COC[C@H](O)C
Number of atoms16
Net Charge0
Forcefieldmultiple
Molecule ID17022
ChemSpider ID2015370
ChEMBL ID 3186306
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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3 days, 1:44:08 (hh:mm:ss)

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