2-Butanone, 4-(2,4,6-trimethylphenyl)-
PubChem CID: 12182886
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| Compound Synonyms | 4-Mesitylbutan-2-one, 2-Butanone, 4-(2,4,6-trimethylphenyl)-, 195259-08-6, 4-(2,4,6-trimethylphenyl)butan-2-one, SCHEMBL11099663, DTXSID10479480, AKOS011840731, CS-0275911, EN300-1867385 |
|---|---|
| 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)CCccC)cccc6C)))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 185.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2,4,6-trimethylphenyl)butan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | JCKUGPUAHRBNRY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 4-(2,4,6-trimethylphenyl)-2-butanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2-Butanone, 4-(2,4,6-trimethylphenyl)- |
| Exact Mass | 190.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 190.28 |
| 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/C13H18O/c1-9-7-10(2)13(11(3)8-9)6-5-12(4)14/h7-8H,5-6H2,1-4H3 |
| Smiles | CC1=CC(=C(C(=C1)C)CCC(=O)C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020