(1R)-3,5,5-Trimethyl-2-cyclohexen-1-ol | C9H16O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IPOA
FormulaC9H16O
IUPAC InChI Key
LDRWAWZXDDBHTG-QMMMGPOBSA-N
IUPAC InChI
InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h4,8,10H,5-6H2,1-3H3/t8-/m0/s1
IUPAC Name
(1R)-3,5,5-trimethylcyclohex-2-en-1-ol
Common Name(1R)-3,5,5-Trimethyl-2-cyclohexen-1-ol
Canonical SMILES (Daylight)
CC1=C[C@H](O)CC(C1)(C)C
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID111420
ChemSpider ID5360353
ChEMBL ID 3182691
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time2 days, 5:17:49 (hh:mm:ss)

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