2-Hydroxy-3-pentanone
PubChem CID: 521790
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| Compound Synonyms | 2-Hydroxy-3-pentanone, 2-hydroxypentan-3-one, 5704-20-1, hydroxypentanone,2-hydroxy-3-pentanone, 2-hydroxy-pentan-3-one, 3-Pentanone, 2-hydroxy-, DTXSID801017539, 3-pentanon-2-ol, 4-hydroxy-3-pentanone, SCHEMBL105913, CHEBI:179408, QMXCHEVUAIPIRM-UHFFFAOYSA-N, DTXCID301475728, LMFA12000015, AKOS014198153, DS-015168, CS-0242252, EN300-246488, F88092, 871-218-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCC=O)CO)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring compound [Flavornet] |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 68.5 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxypentan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O2 |
| Inchi Key | QMXCHEVUAIPIRM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-hydroxypentan-3-one |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | 2-Hydroxy-3-pentanone |
| Exact Mass | 102.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 102.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 102.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H10O2/c1-3-5(7)4(2)6/h4,6H,3H2,1-2H3 |
| Smiles | CCC(=O)C(C)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Durio Zibethinus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100205