Dichloroacetic acid, tridecyl ester
PubChem CID: 537284
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| Compound Synonyms | Dichloroacetic acid, tridecyl ester, Tridecyl dichloroacetate #, LRIQRZGEIGXXLL-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 | CCCCCCCCCCCCCOC=O)CCl)Cl |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Alpha-halocarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 208.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | tridecyl 2,2-dichloroacetate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 7.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H28Cl2O2 |
| Inchi Key | LRIQRZGEIGXXLL-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | tridecyl ester dichloroacetic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CCl, COC(C)=O |
| Compound Name | Dichloroacetic acid, tridecyl ester |
| Exact Mass | 310.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.147 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 311.3 |
| Gi Absorption | True |
| 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/C15H28Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-15(18)14(16)17/h14H,2-13H2,1H3 |
| Smiles | CCCCCCCCCCCCCOC(=O)C(Cl)Cl |
| 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 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