8-Hydroxy-2-octanone
PubChem CID: 537397
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| Compound Synonyms | 8-Hydroxy-2-octanone, 8-hydroxyoctan-2-one, 8-hydroxy-octan-2-one, 25368-54-1, 2-Octanone, 8-hydroxy-, 6Y4L7Y8EM6, UNII-6Y4L7Y8EM6, DTXSID201016026, SCHEMBL2525609, DTXCID101474186, AKOS017982694, AT41915, DB-118913 |
|---|---|
| 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 | Fatty alcohols, Oxygenated hydrocarbons |
| Deep Smiles | OCCCCCCC=O)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 89.3 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxyoctan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O2 |
| Inchi Key | UMDPPTMXBUCHCM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 8-hydroxy-2-octanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | 8-Hydroxy-2-octanone |
| Exact Mass | 144.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 144.21 |
| 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 |
| Inchi | InChI=1S/C8H16O2/c1-8(10)6-4-2-3-5-7-9/h9H,2-7H2,1H3 |
| Smiles | CC(=O)CCCCCCO |
| 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 Cestrum Nocturnum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643871