4-Hydroxy-16,18-tritriacontanedione
PubChem CID: 86127859
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| Compound Synonyms | 4-Hydroxy-16,18-tritriacontanedione, 97191-41-8, SCHEMBL8818096, CHEBI:172722, DTXSID901292457, 4-hydroxytritriacontane-16,18-dione, 4-hydroxy-tritriacontan-16,18-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols, Oxygenated hydrocarbons |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)CC=O)CCCCCCCCCCCCCCC)))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Fatty acyls |
| Description | Constituent of the leaf waxes of Eucalyptus globulus (Tasmanian blue gum) |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxytritriacontane-16,18-dione |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 12.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H64O3 |
| Inchi Key | IUABXSHIXYIRMH-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 30.0 |
| Synonyms | tritriacontane-16,18-dione, 4-hydroxy |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | 4-Hydroxy-16,18-tritriacontanedione |
| Kingdom | Organic compounds |
| Exact Mass | 508.486 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.486 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 508.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H64O3/c1-3-5-6-7-8-9-10-11-12-14-18-21-24-28-32(35)30-33(36)29-25-22-19-16-13-15-17-20-23-27-31(34)26-4-2/h31,34H,3-30H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCC(CCC)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Fatty alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Reference:ISBN:9780896038776