1,3-Cyclopentanedione
PubChem CID: 77466
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| Compound Synonyms | 1,3-Cyclopentanedione, Cyclopentane-1,3-dione, 3859-41-4, 1,3-Cyclopentadione, MFCD00001405, CHEBI:41456, UNII-98107S5K06, EINECS 223-372-8, NSC-364015, 98107S5K06, LOGSONSNCYTHPS-UHFFFAOYSA-, DTXSID90191911, NSC 364015, 1,3-Cyclopentadione, NSC 364015, 1.3-CYCLOPENTANEDIONE, 1,3cyclopentadione, 1,3 cyclopentadione, Cyclopentane1,3dione, 1,3-cyclopentandione, cyclopentan-1,3-dione, 1,3-cyclopentane dione, cyclopentane-1,3-quinone, CEJ, 1,3-Cyclopentanedione, 97%, BDBM7813, CHEMBL224233, DTXCID30114402, CS-D0815, STR07692, BBL011146, NSC364015, STK802459, AKOS000278923, AC-1796, FC07102, PB47422, NCGC00336891-01, HY-75355, SY003377, DB-081010, NS00030423, EN300-35672, C40007, AB01329887-02, Q27104474, F0001-1098 |
|---|---|
| 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=CCCC=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 | 101.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | cyclopentane-1,3-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H6O2 |
| Scaffold Graph Node Bond Level | O=C1CCC(=O)C1 |
| Inchi Key | LOGSONSNCYTHPS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,3-cyclopentanedione |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 1,3-Cyclopentanedione |
| Exact Mass | 98.0368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 98.0368 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 98.1 |
| 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 |
| Inchi | InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2 |
| Smiles | C1CC(=O)CC1=O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
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