Methyl isostearate
CNP0249875.0 · C19H38O2 · View on COCONUT ↗
Identifiers
| Name | Methyl isostearate |
|---|
| IUPAC Name | methyl 16-methylheptadecanoate |
|---|
| COCONUT ID | CNP0249875.0 |
|---|
| CAS | 5129-61-3, 68517-10-2 |
|---|
| InChIKey | KDQIFKKWPMBNOH-UHFFFAOYSA-N |
|---|
| InChI | InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21-3/h18H,4-17H2,1-3H3 |
|---|
| SMILES | COC(=O)CCCCCCCCCCCCCCC(C)C |
|---|
Properties
| Molecular Formula | C19H38O2 |
|---|
| Molecular Weight | 298.51 |
|---|
| Exact Mass | 298.28718 |
|---|
| Log P (ALogP) | 6.28 |
|---|
| TPSA | 26.30 |
|---|
| H-Bond Donors / Acceptors | 0 / 2 |
|---|
| Rotatable Bonds | 15 |
|---|
| Lipinski's Rule of 5 Violations | 1 |
|---|
| QED Drug-likeness | 0.26 |
|---|
| NP-likeness | 0.37 |
|---|
Classification
| NP Pathway | Fatty acids |
|---|
| NP Superclass | Fatty esters |
|---|
| NP Class | Wax monoesters |
|---|
| Chemical Superclass | Lipids and lipid-like molecules |
|---|
| Chemical Class | Fatty Acyls |
|---|
| Chemical Subclass | Fatty acid esters |
|---|
Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
