Octadecyl isobutyrate
PubChem CID: 560581
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| Compound Synonyms | Octadecyl isobutyrate, WE(18:0/3:0(2Me)), Octadecyl 2-methylpropanoate, Octadecyl 2-methylpropanoate #, Isobutyric acid, octadecyl ester, SCHEMBL13878611, BFOWFJVKPAEFMZ-UHFFFAOYSA-N, CHEBI:196298, LMFA07010678 |
|---|---|
| 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 | CCCCCCCCCCCCCCCCCCOC=O)CC)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octadecyl 2-methylpropanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H44O2 |
| Inchi Key | BFOWFJVKPAEFMZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 19.0 |
| Synonyms | octadecyl 2-methylpropanoate, octadecyl isobutyrate |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Octadecyl isobutyrate |
| Exact Mass | 340.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 340.6 |
| 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/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3/h21H,4-20H2,1-3H3 |
| Smiles | CCCCCCCCCCCCCCCCCCOC(=O)C(C)C |
| 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 Anthriscus Sylvestris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1060176