Methyl 14-oxooctadecanoate
PubChem CID: 13991164
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxo fatty acids |
| Deep Smiles | CCCCC=O)CCCCCCCCCCCCC=O)OC |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 274.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 14-oxooctadecanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H36O3 |
| Inchi Key | CZIMTJBUEYHHCM-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 17.0 |
| Synonyms | methyl 14-oxooctadecanoate, methyl-14-oxooctadecanoate |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, COC(C)=O |
| Compound Name | Methyl 14-oxooctadecanoate |
| Exact Mass | 312.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 312.5 |
| 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/C19H36O3/c1-3-4-15-18(20)16-13-11-9-7-5-6-8-10-12-14-17-19(21)22-2/h3-17H2,1-2H3 |
| Smiles | CCCCC(=O)CCCCCCCCCCCCC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Tridax Procumbens (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042138