(3S)-1-Phenyl-3-pentanol | C11H16O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_MRW
FormulaC11H16O
IUPAC InChI Key
NFHFXJDPAATBQI-NSHDSACASA-N
IUPAC InChI
InChI=1S/C11H16O/c1-2-11(12)9-8-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-/m0/s1
IUPAC Name
(3S)-1-phenylpentan-3-ol
Common Name(3S)-1-Phenyl-3-pentanol
Canonical SMILES (Daylight)
CC[C@@H](CCc1ccccc1)O
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID6188
ChemSpider ID9280838
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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time9:44:33 (hh:mm:ss)

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