Tritriacontane-12,14-dione
PubChem CID: 71373292
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | TRITRIACONTANE-12,14-DIONE, 63142-47-2, tritriacontan-12,14-dione, DTXSID60796119 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCC=O)CC=O)CCCCCCCCCCC |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | tritriacontane-12,14-dione |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 14.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H64O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXYSMBBIFVNPAB-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.9393939393939394 |
| Logs | -6.657 |
| Rotatable Bond Count | 30.0 |
| Logd | 5.699 |
| Synonyms | tritriacontane-12,14-dione |
| Esol Class | Insoluble |
| Functional Groups | CC(C)=O |
| Compound Name | Tritriacontane-12,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.491 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.491 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 492.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -10.668212600000002 |
| Inchi | InChI=1S/C33H64O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-33(35)31-32(34)29-27-25-23-21-12-10-8-6-4-2/h3-31H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Andropogon Hallii (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Ludoviciana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Canella Winterana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all