4-Hydroxyhexan-3-one
PubChem CID: 95609
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4-Hydroxyhexan-3-one, Propioin, 4-Hydroxy-3-hexanone, 4984-85-4, Propionoin, 3-Hexanone, 4-hydroxy-, 3-Hydroxyhexan-4-one, RB7X233LSR, 3-Hydroxy-4-hexanone, EINECS 225-637-3, NSC-23087, AI3-13026, CHEBI:18351, SKCYVGUCBRYGTE-UHFFFAOYSA-, DTXSID40863474, Ethyl .alpha.-hydroxypropyl ketone, NSC 23087, (+/-)-4-HYDROXY-3-HEXANONE, MFCD00043572, -Hexanone, 4-hydroxy-, UNII-RB7X233LSR, SCHEMBL108041, DTXCID10812090, 4-Hydroxy-3-hexanone, AldrichCPR, NSC23087, LMFA12000029, AKOS006228413, SB83904, 11046-98-3, AS-81700, NS00045061, P0974, C02948, D92050, Q27103019, 225-637-3, 52217-03-5 |
|---|---|
| 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)CCC))O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 78.6 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxyhexan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O2 |
| Inchi Key | SKCYVGUCBRYGTE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 4-hydroxyhexan-3-one |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | 4-Hydroxyhexan-3-one |
| Exact Mass | 116.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 116.16 |
| 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/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3 |
| Smiles | CCC(C(=O)CC)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