Heptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID: 545577
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| Compound Synonyms | Heptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate, Heptadecyl perfluorobutyrate, heptadecyl heptaflurobutyrate, Heptadecyl heptafluorobutyrate, 1-Heptadecanol, heptafluorobutyrate |
|---|---|
| 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 | CCCCCCCCCCCCCCCCCOC=O)CCCF)F)F))F)F))F)F |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Alkyl halides |
| Classyfire Subclass | Alkyl fluorides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate |
| Veber Rule | False |
| Classyfire Superclass | Organohalogen compounds |
| Xlogp | 10.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H35F7O2 |
| Inchi Key | JMANSDFHCFBZBM-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 19.0 |
| Synonyms | heptadecyl ester heptafluorobutanoic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CF, COC(C)=O |
| Compound Name | Heptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate |
| Exact Mass | 452.253 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.253 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 452.5 |
| 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/C21H35F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30-18(29)19(22,23)20(24,25)21(26,27)28/h2-17H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCCOC(=O)C(C(C(F)(F)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