Hexyl3,4-dihydroxybenzoate | C13H18O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)737J
FormulaC13H18O4
IUPAC InChI Key
ATZUNQLLBJVVAJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H18O4/c1-2-3-4-5-8-17-13(16)10-6-7-11(14)12(15)9-10/h6-7,9,14-15H,2-5,8H2,1H3
IUPAC Name
hexyl 3,4-dihydroxybenzoate
Common NameHexyl3,4-dihydroxybenzoate
Canonical SMILES (Daylight)
Oc1cc(ccc1O)C(=O)OCCCCCC
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID309578
ChemSpider ID9981351
ChEMBL ID 128153
Visibility Public
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1H NMR Spectrum

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Processing Information

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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 Time6 days, 10:45:18 (hh:mm:ss)

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