9,12-Dioxo-10-dodecenoic acid
PubChem CID: 21546209
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 9,12-dioxo-10-dodecenoic acid, SCHEMBL1374949, 9-keto-12-oxo-10-dodecenoic acid, (E)-9,12-dioxododec-10-enoic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxo fatty acids |
| Deep Smiles | O=C/C=C/C=O)CCCCCCCC=O)O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 256.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-9,12-dioxododec-10-enoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O4 |
| Inchi Key | LVUYNXYHQBRFQF-SOFGYWHQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 9,12-dioxo-10z-dodecenoic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)/C=C/C=O, CC(=O)O |
| Compound Name | 9,12-Dioxo-10-dodecenoic acid |
| Exact Mass | 226.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 226.27 |
| 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 |
| Inchi | InChI=1S/C12H18O4/c13-10-6-8-11(14)7-4-2-1-3-5-9-12(15)16/h6,8,10H,1-5,7,9H2,(H,15,16)/b8-6+ |
| Smiles | C(CCCC(=O)/C=C/C=O)CCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11026615