Octyl Stearate
PubChem CID: 30916
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| Compound Synonyms | OCTYL STEARATE, 109-36-4, Octyl octadecanoate, Octadecanoic acid, octyl ester, UNII-772Y4UFC8B, 772Y4UFC8B, n-octyl stearate, Stearic acid, octyl ester, EINECS 203-666-2, AI3-31618, NJLUB OS, DTXSID1059367, OCTYL stearic acid, Octyl octadecanoic acid, SCHEMBL33697, Octadecanoic acid octyl ester, DTXCID0033120, DB-255872, NS00078892, G83761, Q27266533, 203-666-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCCCCCCCCCCCC=O)OCCCCCCCC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octyl octadecanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H52O2 |
| Inchi Key | IIGMITQLXAGZTL-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 24.0 |
| Synonyms | octyl stearate |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Octyl Stearate |
| Exact Mass | 396.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 396.7 |
| 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/C26H52O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-10-8-6-4-2/h3-25H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC |
| 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 Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1608