2,4,4-Trimethylpent-1-ene | C8H16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BY6J
FormulaC8H16
IUPAC InChI Key
FXNDIJDIPNCZQJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3
IUPAC Name
2,4,4-Trimethylpent-1-ene
Common Name2,4,4-Trimethylpent-1-ene
Canonical SMILES (Daylight)
CC(=C)CC(C)(C)C
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID71015
ChemSpider ID7580
ChEMBL ID 3186786
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time11 days, 4:28:15 (hh:mm:ss)

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