Isobutyrophenone
PubChem CID: 69144
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| Compound Synonyms | Isobutyrophenone, 611-70-1, 2-methyl-1-phenylpropan-1-one, Isopropyl phenyl ketone, 1-Propanone, 2-methyl-1-phenyl-, Phenyl isopropyl ketone, 2-Methylpropiophenone, Isopropyl phenyl keton, alpha-Methylpropiophenone, 2-Methyl-1-phenyl-1-propanone, iso-Butyrophenone, .alpha.-Methylpropiophenone, UNII-8L53972NTZ, DTXSID6048202, 8L53972NTZ, NSC 6552, NSC-6552, EINECS 210-275-0, MFCD00008917, AI3-11204, DTXCID4028177, EC 210-275-0, 2-METHYL-1-PHENYLPROPANONE, 1-PHENYL-2-METHYL-1-PROPANONE, Isobutyrylbenzene, 2-methyl-1-phenyl-propan-1-one, 2-methyl-propiophenone, Isobutyrophenone, 97%, 2,2-dimethylacetophenone, (i-propyl)(phenyl)methanone, SCHEMBL163939, CHEMBL3187314, NSC6552, Tox21_303431, STL280299, AKOS009156534, CS-W016333, NCGC00257259-01, AC-18371, AS-59733, CAS-611-70-1, I0113, NS00003678, EN300-36429, D78212, Q27270703 |
|---|---|
| Ghose Rule | False |
| 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 | CCC=O)cccccc6)))))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-1-phenylpropan-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSMGLVDZZMBWQB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -2.368 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.687 |
| Synonyms | isobutyrophenone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O |
| Compound Name | Isobutyrophenone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 148.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 148.2 |
| 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 |
| Esol | -2.7504073636363637 |
| Inchi | InChI=1S/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8H,1-2H3 |
| Smiles | CC(C)C(=O)C1=CC=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<15::aid-ffj604>3.0.co;2-5 - 3. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16973193 - 4. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all