(R)-3,3-Dimethyl-2-butanol | C6H14O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A82T
FormulaC6H14O
IUPAC InChI Key
DFOXKPDFWGNLJU-RXMQYKEDSA-N
IUPAC InChI
InChI=1S/C6H14O/c1-5(7)6(2,3)4/h5,7H,1-4H3/t5-/m1/s1
IUPAC Name
(2R)-3,3-dimethylbutan-2-ol
Common Name(R)-3,3-Dimethyl-2-butanol
Canonical SMILES (Daylight)
C[C@H](C(C)(C)C)O
Number of atoms21
Net Charge0
Forcefieldmultiple
Molecule ID38732
ChemSpider ID5360921
ChEMBL ID 457417
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 Time4:14:09 (hh:mm:ss)

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