Methyl hexadecanoate
PubChem CID: 6482596
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| Compound Synonyms | methyl hexadecanoate, methyl octadecanoate, Methyl palmitate and Methyl stearate, combination, methyl stearate methyl palmitate, SCHEMBL2391925, XICSTKPMYLWLBF-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty acid estolides |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)OC.CCCCCCCCCCCCCCCCCC=O)OC |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl hexadecanoate, methyl octadecanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H72O4 |
| Inchi Key | XICSTKPMYLWLBF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 32.0 |
| Synonyms | hexadecanoate<methyl-> |
| Esol Class | Insoluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl hexadecanoate, methyl octadecanoate |
| Exact Mass | 568.543 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.543 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 569.0 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C19H38O2.C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2, 1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-18H2,1-2H3, 3-16H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCC(=O)OC.CCCCCCCCCCCCCCCC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3206