Trimethylcitrate | C9H14O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YUSO
FormulaC9H14O7
IUPAC InChI Key
HDDLVZWGOPWKFW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3
IUPAC Name
1,2,3-trimethyl 2-hydroxypropane-1,2,3-tricarboxylate
Common NameTrimethylcitrate
Canonical SMILES (Daylight)
COC(=O)C(CC(=O)OC)(CC(=O)OC)O
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID162004
ChemSpider ID66725
ChEMBL ID 455514
Visibility Public
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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 Time1 day, 1:13:49 (hh:mm:ss)

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