Methyl3,3-dimethyl-4-pentenoate | C8H14O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9Y89
FormulaC8H14O2
IUPAC InChI Key
MKLKDUHMZCIBSJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H14O2/c1-5-8(2,3)6-7(9)10-4/h5H,1,6H2,2-4H3
IUPAC Name
Methyl 3,3-dimethylpent-4-enoate
Common NameMethyl3,3-dimethyl-4-pentenoate
Canonical SMILES (Daylight)
COC(=O)CC(C=C)(C)C
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID70979
ChemSpider ID102270
ChEMBL ID 3182689
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time11 days, 4:15:15 (hh:mm:ss)

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