9-Hydroxy-2-nonanone
PubChem CID: 537408
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| Compound Synonyms | 9-Hydroxy-2-nonanone, 9-hydroxynonan-2-one, 25368-56-3, 2-Nonanone, 9-hydroxy-, 9-hydroxy2-nonanone, 8-oxononan-1-ol, SCHEMBL3950984, DTXSID00336937, MFCD24688243, SY393628, F71848 |
|---|---|
| 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 | OCCCCCCCC=O)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 99.7 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-hydroxynonan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HQVHZUJAAKTDQH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -0.486 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.807 |
| Synonyms | 9-hydroxynonan-2-one |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | 9-Hydroxy-2-nonanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 158.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 158.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 158.24 |
| 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 | -1.2095942 |
| Inchi | InChI=1S/C9H18O2/c1-9(11)7-5-3-2-4-6-8-10/h10H,2-8H2,1H3 |
| Smiles | CC(=O)CCCCCCCO |
| Nring | 0.0 |
| 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 Humulus Lupulus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730040407 - 2. Outgoing r'ship
FOUND_INto/from Kaempferia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all