Methyl 13-methylpentadecanoate
PubChem CID: 554151
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| Compound Synonyms | Methyl 13-methylpentadecanoate, 5487-50-3, 13-METHYLPENTADECANOIC ACID*METHYL ESTER, Pentadecanoic acid, 13-methyl-, methyl ester, DTXSID40339164, methyl 13-methylpen-tadecanoate, DTXCID40290246, Methyl 13-methylpentadecanoate #, PD078168, HY-114662 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCCCCCCCCCCCC=O)OC))))))))))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 201.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 13-methylpentadecanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H34O2 |
| Inchi Key | FRGDXZRZDAJTOU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | methyl 13-methyl-pentadecanoate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl 13-methylpentadecanoate |
| Exact Mass | 270.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 270.5 |
| 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/C17H34O2/c1-4-16(2)14-12-10-8-6-5-7-9-11-13-15-17(18)19-3/h16H,4-15H2,1-3H3 |
| Smiles | CCC(C)CCCCCCCCCCCC(=O)OC |
| 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 Ipomoea Aquatica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698051