2,5-Dihydroxy-3-propyl-1,4-benzoquinone | C9H8O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3RSP
FormulaC9H8O4
IUPAC InChI Key
YKQZEQBSAAYUHJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H10O4/c1-2-3-5-8(12)6(10)4-7(11)9(5)13/h5H,2-4H2,1H3
IUPAC Name
2,5-dihydroxy-3-propylcyclohexa-2,5-diene-1,4-dione
Common Name2,5-Dihydroxy-3-propyl-1,4-benzoquinone
Canonical SMILES (Daylight)
CCCC1=C(O)C(=O)C=C(C1=O)O
Number of atoms21
Net Charge-2
Forcefieldmultiple
Molecule ID78580
ChemSpider ID717626
ChEMBL ID 2296054
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 Time5:51:11 (hh:mm:ss)

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