6-Ethyl-2,5,7-trimethyl-1-methylene-1H-inden-4-ol | C15H18O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5UK7
FormulaC15H18O
IUPAC InChI Key
GIMDGZMOHUHRRL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H18O/c1-6-12-10(4)14-9(3)8(2)7-13(14)15(16)11(12)5/h7,16H,3,6H2,1-2,4-5H3
IUPAC Name
6-ethyl-2,5,7-trimethyl-1-methylideneinden-4-ol
Common Name6-Ethyl-2,5,7-trimethyl-1-methylene-1H-inden-4-ol
Canonical SMILES (Daylight)
CCc1c(C)c2C(=C)C(=Cc2c(c1C)O)C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274431
ChemSpider ID9119079
ChEMBL ID 506735
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time20:57:56 (hh:mm:ss)

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