Benzoylacetone
PubChem CID: 7166
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| Compound Synonyms | Benzoylacetone, 93-91-4, 1-Phenylbutane-1,3-dione, 1-PHENYL-1,3-BUTANEDIONE, 1-Benzoylacetone, 1,3-Butanedione, 1-phenyl-, Acetoacetophenone, Acetylbenzoylmethane, 1-Benzoyl-2-propanone, 2-Propanone, benzoyl-, Benzoyl-aceton, 2-Acetylacetophenone, benzoyl acetone, 1-phenyl-butane-1,3-dione, Benzoyl-aceton [German], MFCD00008786, .alpha.-Acetylacetophenone, NSC 4015, AI3-10572, EINECS 202-286-4, UNII-I3RUV8U115, BRN 0742413, DTXSID3021803, NSC-4015, 1-phenylbutan-1,3-dione, NSC-100655, DTXCID901803, I3RUV8U115, 4-PHENYL-2,4-BUTANEDIONE, 4-07-00-02151 (Beilstein Handbook Reference), 4-OXO-4-PHENYLBUTAN-2-ONE, NSC-83580, NSC-83581, NSC-87898, NSC-88942, NSC-97232, NSC-97233, PHENYL-1,3-BUTANEDIONE, 1-, NSC-404283, NSC-405722, NSC-405723, NSC-405724, 1-METHYL-3-PHENYL-1,3-PROPANEDIONE, alpha-Acetylacetophenone, 1-phenyl-1,3-butandione, benzoylaceton, 1Benzoylacetone, acetyl acetophenone, 1Benzoyl2propanone, 2Acetylacetophenone, 2Propanone, benzoyl, alphaAcetylacetophenone, 1Phenyl1,3butanedione, 1Phenylbutane1,3dione, 1,3Butanedione, 1phenyl, 1-phenyl-butane-1,3 dione, SCHEMBL15116, CHEMBL3186793, NSC4015, 1-Phenyl-1,3-butanedione, 99%, STR01075, Tox21_202879, NSC100655, STK802149, AKOS000119529, CS-W014323, FB00886, HY-W013607, PS-3611, CAS-93-91-4, NCGC00260425-01, SY011141, DB-013671, NS00022887, EN300-19842, 1-Phenyl-1,3-butanedione, purum, >=98.0% (GC), Q27280358, F3098-2657 |
|---|---|
| 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=Ccccccc6))))))CC=O)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 178.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05412 |
| Iupac Name | 1-phenylbutane-1,3-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVBUKMMMRLOKQR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -2.162 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.041 |
| Synonyms | 1-phenyl-1,3-butanedione |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, cC(C)=O |
| Compound Name | Benzoylacetone |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -2.0066656 |
| Inchi | InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3 |
| Smiles | CC(=O)CC(=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 Prunus Mahaleb (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1596 - 2. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Scutellaria Balcalensis (Plant) Rel Props:Source_db:npass_chem_all