Butylatedhydroxytoluene | C15H24O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6EFY
FormulaC15H24O
IUPAC InChI Key
NLZUEZXRPGMBCV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
IUPAC Name
2,6-ditert-butyl-4-methylphenol
Common NameButylatedhydroxytoluene
Canonical SMILES (Daylight)
Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1156764
ChemSpider ID13835296
ChEMBL ID 146
Clinial Phase (ChEMBL) 1
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time5:46:05 (hh:mm:ss)

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