2,6-Dimethyl-4-heptanol | C9H20O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8RLV
FormulaC9H20O
IUPAC InChI Key
HXQPUEQDBSPXTE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3
IUPAC Name
2,6-Dimethylheptan-4-ol
Common Name2,6-Dimethyl-4-heptanol
Canonical SMILES (Daylight)
OC(CC(C)C)CC(C)C
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID173257
ChemSpider ID7669
ChEMBL ID 3187831
Visibility Public
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Format

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time9 days, 9:14:39 (hh:mm:ss)

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