2-Tritriacontanone
PubChem CID: 547869
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| Compound Synonyms | 2-Tritriacontanone, tritriacontan-2-one, tritriacontanone, 75207-55-5, DTXSID90338248, Tritriacontane-2-one, DTXCID20289335, CHEBI:177785 |
|---|---|
| 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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Tritriacontanone is a member of the class of compounds known as ketones. Ketones are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Tritriacontanone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Tritriacontanone can be found in potato, which makes tritriacontanone a potential biomarker for the consumption of this food product. |
| 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-2-one |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 16.0 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H66O |
| Inchi Key | NJPSQBXYMKTWBI-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 30.0 |
| Synonyms | 2-tritriacontanone, tritriacontanone |
| Esol Class | Insoluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2-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/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(2)34/h3-32H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C |
| 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:The Ayurvedic Pharmacopoeia of India Part-1 Volume-9 - 2. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all