CID 54551543
PubChem CID: 54551543
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| Compound Synonyms | SCHEMBL3412672 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCCC=CCCCCCC=O)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 182.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentadec-8-en-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H28O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKFXKERVFKDOLF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8 |
| Logs | -5.177 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.245 |
| Synonyms | pentadec-8-en-2-one |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=CC |
| Compound Name | CID 54551543 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 224.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.214 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 224.38 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.945005599999999 |
| Inchi | InChI=1S/C15H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h8-9H,3-7,10-14H2,1-2H3 |
| Smiles | CCCCCCC=CCCCCCC(=O)C |
| 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 Echinacea Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients