Methoxyacetic acid, 2-tridecyl ester
PubChem CID: 545728
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| Compound Synonyms | Methoxyacetic acid, 2-tridecyl ester, methoxyacetic 2-tridecyl ester, 1-Methyldodecyl methoxyacetate #, AASSBBIUTIYGDU-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CCCCCCCCCCCCOC=O)COC)))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 204.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | tridecan-2-yl 2-methoxyacetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H32O3 |
| Inchi Key | AASSBBIUTIYGDU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | 2-tridecylmethoxyacetic acid ester |
| Esol Class | Moderately soluble |
| Functional Groups | COC, COC(C)=O |
| Compound Name | Methoxyacetic acid, 2-tridecyl ester |
| Exact Mass | 272.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 272.42 |
| Gi Absorption | True |
| 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/C16H32O3/c1-4-5-6-7-8-9-10-11-12-13-15(2)19-16(17)14-18-3/h15H,4-14H2,1-3H3 |
| Smiles | CCCCCCCCCCCC(C)OC(=O)COC |
| 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 Cordia Sebestena (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884758