4-Cyclopentene-1,3-Dione
PubChem CID: 70258
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| Compound Synonyms | 4-Cyclopentene-1,3-dione, Cyclopent-4-ene-1,3-dione, 930-60-9, 2-Cyclopentene-1,4-dione, UNII-P054EQ880I, P054EQ880I, EINECS 213-219-3, 2-Cyclopenten-1,4-dione, 4-cyclopenten-1,3-dione, NSC 155336, NSC-155336, Cyclopent-2-en-1,4-dione, Cyclopent-2-ene-1,4-dione, DTXSID80239235, NSC155336, 4-Cyclopentene-1,3-dione #, BDBM7811, CHEMBL224231, DTXCID00161726, AKOS015916278, AS-58342, 4-CYCLOPENTENE-1,3-DIONE, 95%, CS-0204257, NS00039521, EN300-68153, G77214, Q27285950, Z1083219844 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C1 |
| Deep Smiles | O=CC=CC=O)C5 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC(O)C1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 128.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P49841 |
| Iupac Name | cyclopent-4-ene-1,3-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H4O2 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCFZBCCYOPSZLG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -0.464 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.035 |
| Synonyms | 2-cyclopentene-1,4-dione |
| Esol Class | Very soluble |
| Functional Groups | O=C1C=CC(=O)C1 |
| Compound Name | 4-Cyclopentene-1,3-Dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 96.0211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 96.0211 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 96.08 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.410527 |
| Inchi | InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2 |
| Smiles | C1C(=O)C=CC1=O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1407678 - 2. Outgoing r'ship
FOUND_INto/from Persicaria Bistorta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662600 - 3. Outgoing r'ship
FOUND_INto/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700886 - 5. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all