Dotriacontanal
PubChem CID: 185893
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| Compound Synonyms | dotriacontanal, 57878-00-9, CHEBI:84950, DTXSID90973471, SCHEMBL3190497, DTXCID701400923, Q27158213 |
|---|---|
| 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 | Fatty aldehydes |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Fatty acyls |
| Description | Dotriacontanal is a member of the class of compounds known as fatty aldehydes. Fatty aldehydes are long chain aldehydes with a chain of at least 12 carbon atoms. Dotriacontanal is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Dotriacontanal can be found in chives, which makes dotriacontanal a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Fatty aldehydes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 337.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dotriacontanal |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 15.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H64O |
| Inchi Key | NNZVKPZICXRDJI-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 30.0 |
| Synonyms | dotriacontanal |
| Esol Class | Insoluble |
| Functional Groups | CC=O |
| Compound Name | Dotriacontanal |
| Exact Mass | 464.496 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.496 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 464.8 |
| 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 |
| Inchi | InChI=1S/C32H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33/h32H,2-31H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O |
| 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 Allium Schoenoprasum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:ISBN:9788172362140 - 3. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:ISBN:9788185042114