C13H26O3Si | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CZPP
FormulaC13H26O3Si
IUPAC InChI Key
YJTKYXDVMNVKEC-CSKARUKUSA-N
IUPAC InChI
InChI=1S/C13H26O3Si/c1-7-15-12(14)10-8-9-11-16-17(5,6)13(2,3)4/h8,10H,7,9,11H2,1-6H3/b10-8+
IUPAC Name
ethyl (E)-5-(tert-butyl-dimethylsilyl)oxypent-2-enoate ethyl 5-(tert-butyl-dimethylsilyl)oxypent-2-enoate
Common Name
Canonical SMILES (Daylight)
CCOC(=O)/C=C/CCO[Si](C(C)(C)C)(C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741509
ChEMBL ID 1974024
Visibility Public
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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 Time1:28:02 (hh:mm:ss)

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