Methyl(2R)-2-methylpentanoate | C7H14O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VF5X
FormulaC7H14O2
IUPAC InChI Key
ZTULNMNIVVMLIU-ZCFIWIBFSA-N
IUPAC InChI
InChI=1S/C7H14O2/c1-4-5-6(2)7(8)9-3/h6H,4-5H2,1-3H3/t6-/m1/s1
IUPAC Name
methyl (2R)-2-methylpentanoate
Common NameMethyl(2R)-2-methylpentanoate
Canonical SMILES (Daylight)
COC(=O)[C@H](C)CCC
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID332276
ChemSpider ID5373116
Visibility Public
Molecule Tags

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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 Time4:40:13 (hh:mm:ss)

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