Octadecyl pentafluoropropionate
PubChem CID: 537283
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| Compound Synonyms | Octadecyl pentafluoropropionate, KNCMVQBRQJKYNM-UHFFFAOYSA-N |
|---|---|
| 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)CCF)F)F))F)F |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Alkyl halides |
| Classyfire Subclass | Alkyl fluorides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 383.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octadecyl 2,2,3,3,3-pentafluoropropanoate |
| Veber Rule | False |
| Classyfire Superclass | Organohalogen compounds |
| Xlogp | 10.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H37F5O2 |
| Inchi Key | KNCMVQBRQJKYNM-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 19.0 |
| Synonyms | octadecyl ester pentafluoropropionic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CF, COC(C)=O |
| Compound Name | Octadecyl pentafluoropropionate |
| Exact Mass | 416.271 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.271 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 416.5 |
| 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/C21H37F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-19(27)20(22,23)21(24,25)26/h2-18H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCCCOC(=O)C(C(F)(F)F)(F)F |
| 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 Rhizophora Apiculata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748 - 2. Outgoing r'ship
FOUND_INto/from Rhizophora Mucronata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748