C14H26O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H7T7
FormulaC14H26O4
IUPAC InChI Key
COEBIIHFBGQLQK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H26O4/c1-7-13(3,4)11(15)17-9-10-18-12(16)14(5,6)8-2/h7-10H2,1-6H3
IUPAC Name
2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate
Common Name
Canonical SMILES (Daylight)
CCC(C(=O)OCCOC(=O)C(CC)(C)C)(C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1249840
Visibility Public
Molecule Tags

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 Time1:14:05 (hh:mm:ss)

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