(3R)-2-Methyl-3-hexanol | C7H16O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R6VC
FormulaC7H16O
IUPAC InChI Key
RGRUUTLDBCWYBL-SSDOTTSWSA-N
IUPAC InChI
InChI=1S/C7H16O/c1-4-5-7(8)6(2)3/h6-8H,4-5H2,1-3H3/t7-/m1/s1
IUPAC Name
(3R)-2-methylhexan-3-ol
Common Name(3R)-2-Methyl-3-hexanol
Canonical SMILES (Daylight)
CCC[C@H](C(C)C)O
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID36569
ChemSpider ID5367294
Visibility Public
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Molecular Dynamics (MD) Files

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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 Time4:27:24 (hh:mm:ss)

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