3-Tritriacontanone
PubChem CID: 545660
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| Compound Synonyms | 3-Tritriacontanone, Tritriacontan-3-one, F8N6EAS6Z1, 79097-23-7, UNII-F8N6EAS6Z1, 3-Tritriacontanone #, DTXSID701315825 |
|---|---|
| Ghose Rule | False |
| 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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)CC |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of Solanum torvum (pea eggplant). 3-Tritriacontanone is found in fruits. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 375.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | tritriacontan-3-one |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 15.9 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H66O |
| Inchi Key | AJSCLJOGICXEJM-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 30.0 |
| State | Solid |
| Synonyms | Tritriacontan-3-one, 3-tritriacontanone, 4-tritriacontanone, tritriacontan-3-one |
| Esol Class | Insoluble |
| Functional Groups | CC(C)=O |
| Compound Name | 3-Tritriacontanone |
| Kingdom | Organic compounds |
| Exact Mass | 478.511 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.511 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 478.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C33H66O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(34)4-2/h3-32H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Ketones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Aspera (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Hyoscyamus Muticus (Plant) Rel Props:Reference:ISBN:9788172361150 - 3. Outgoing r'ship
FOUND_INto/from Solanum Torvum (Plant) Rel Props:Reference:ISBN:9788172361150 - 4. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Reference:ISBN:9788172361150