2,5-Dimethyl-2,5-hexanediol | C8H18O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HPKM
FormulaC8H18O2
IUPAC InChI Key
ZWNMRZQYWRLGMM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H18O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,5-6H2,1-4H3
IUPAC Name
2,5-Dimethylhexane-2,5-diol
Common Name2,5-Dimethyl-2,5-hexanediol
Canonical SMILES (Daylight)
CC(CCC(O)(C)C)(O)C
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID132646
ChemSpider ID7740
ChEMBL ID 1476371
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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Data

Current Processing StateCompleted
Total Processing Time11:33:11 (hh:mm:ss)

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