2-Chloro-1-(2,4-dimethylphenyl)-2-methyl-1-propanone
PubChem CID: 521559
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| Compound Synonyms | 2-Chloro-1-(2,4-dimethylphenyl)-2-methyl-1-propanone, 54965-53-6, 1-Propanone, 2-chloro-1-(2,4-dimethylphenyl)-2-methyl-, SCHEMBL5716747, 2-chloro-2,2',4'-trimethylpropiophenone, DB-302905, 2-Chloro-1-(2,4-dimethylphenyl)-2-methyl-1-propanone # |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 222.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-chloro-1-(2,4-dimethylphenyl)-2-methylpropan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C12H15ClO |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRXUQBIZUYXNKL-UHFFFAOYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -4.242 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.315 |
| Compound Name | 2-Chloro-1-(2,4-dimethylphenyl)-2-methyl-1-propanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 210.081 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.081 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 210.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5680076571428567 |
| Inchi | InChI=1S/C12H15ClO/c1-8-5-6-10(9(2)7-8)11(14)12(3,4)13/h5-7H,1-4H3 |
| Smiles | CC1=CC(=C(C=C1)C(=O)C(C)(C)Cl)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients