2,3-Dihydroxy-2,4-cyclopentadien-1-one
PubChem CID: 14412554
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| Compound Synonyms | 2,3-dihydroxy-2,4-cyclopentadien-1-one, 2,3-dihydroxycyclopenta-2,4-dien-1-one, 124902-00-7, SCHEMBL11664840, CHEBI:173369, DTXSID401284869, AKOS006342852 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Deep Smiles | OC=CO)C=CC5=O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Vinylogous acids |
| Description | Constituent of the seeds of Trifolium repens (white clover). 2,3-Dihydroxy-2,4-cyclopentadien-1-one is found in tea, herbs and spices, and pulses. |
| Scaffold Graph Node Level | OC1CCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 188.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dihydroxycyclopenta-2,4-dien-1-one |
| Class | Vinylogous acids |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.0 |
| Superclass | Organic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H4O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC=C1 |
| Inchi Key | RUOZZXHSVNXNKB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 2,3-dihydroxy-2,4-cyclopentadien-1-one |
| Esol Class | Very soluble |
| Functional Groups | O=C1C=CC(O)=C1O |
| Compound Name | 2,3-Dihydroxy-2,4-cyclopentadien-1-one |
| Kingdom | Organic compounds |
| Exact Mass | 112.016 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.016 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 112.08 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H4O3/c6-3-1-2-4(7)5(3)8/h1-2H,(H2,6,7,8) |
| Smiles | C1=CC(=O)C(=C1O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Vinylogous acids |
- 1. Outgoing r'ship
FOUND_INto/from Trifolium Repens (Plant) Rel Props:Reference:ISBN:9788172363093