1-Phenylbutane-2,3-dione
PubChem CID: 6428984
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| Compound Synonyms | 1-phenylbutane-2,3-dione, 38087-02-4, 1-phenyl-2,3-butandione, 1-phenylbutane-2, 3-dione, SCHEMBL106635, DTXSID00959029, WZLKRAJHCPNZAA-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | O=CC=O)C))Ccccccc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 178.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-phenylbutane-2,3-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | WZLKRAJHCPNZAA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1-phenyl-2,3-butanedione |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C(C)=O |
| Compound Name | 1-Phenylbutane-2,3-dione |
| Exact Mass | 162.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 162.18 |
| 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/C10H10O2/c1-8(11)10(12)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 |
| Smiles | CC(=O)C(=O)CC1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Mimusops Elengi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698425