4-(2,3,6-Trimethylphenyl)but-3-en-2-one
PubChem CID: 53426133
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 56681-06-2, 4-(2,3,6-Trimethylphenyl)but-3-en-2-one, DTXSID00699079, 3-Buten-2-one, 4-(2,3,6-trimethylphenyl)-, DTXCID10649828, AHHGVKNOSDJAQN-UHFFFAOYSA-N, DB-324493 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CC=O)C=CccC)cccc6C))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 229.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2,3,6-trimethylphenyl)but-3-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | AHHGVKNOSDJAQN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 4-(2,3,6-trimethylphenyl)-3-buten-2-one |
| Esol Class | Soluble |
| Functional Groups | cC=CC(C)=O |
| Compound Name | 4-(2,3,6-Trimethylphenyl)but-3-en-2-one |
| Exact Mass | 188.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 188.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H16O/c1-9-5-6-10(2)13(12(9)4)8-7-11(3)14/h5-8H,1-4H3 |
| Smiles | CC1=C(C(=C(C=C1)C)C=CC(=O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700886