4-Trifluoroacetoxytetradecane
PubChem CID: 543276
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| Compound Synonyms | 4-Trifluoroacetoxytetradecane, 1-Propylundecyl trifluoroacetate # |
|---|---|
| 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 | CCCCCCCCCCCOC=O)CF)F)F))))CCC |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Alpha-halocarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 265.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | tetradecan-4-yl 2,2,2-trifluoroacetate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 7.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H29F3O2 |
| Inchi Key | KZJLVDJODJVDLQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | 4-trifluoroacetoxytetradecane |
| Esol Class | Moderately soluble |
| Functional Groups | CF, COC(C)=O |
| Compound Name | 4-Trifluoroacetoxytetradecane |
| Exact Mass | 310.212 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.212 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 310.39 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H29F3O2/c1-3-5-6-7-8-9-10-11-13-14(12-4-2)21-15(20)16(17,18)19/h14H,3-13H2,1-2H3 |
| Smiles | CCCCCCCCCCC(CCC)OC(=O)C(F)(F)F |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662616