3-Hydroxy-3-(methoxycarbonyl)pentanedioicacid | C7H8O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)77VC
FormulaC7H8O7
IUPAC InChI Key
HCVBQXINVUFVCE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H10O7/c1-14-6(12)7(13,2-4(8)9)3-5(10)11/h13H,2-3H2,1H3,(H,8,9)(H,10,11)
IUPAC Name
3-hydroxy-3-methoxycarbonylpentanedioic acid
Common Name3-Hydroxy-3-(methoxycarbonyl)pentanedioicacid
Canonical SMILES (Daylight)
COC(=O)C(CC(=O)O)(CC(=O)O)O
Number of atoms22
Net Charge-2
Forcefieldmultiple
Molecule ID77069
ChemSpider ID10466788
ChEMBL ID 235362
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time1:47:51 (hh:mm:ss)

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