Methyl 2,5-octadecadiynoate
PubChem CID: 42151
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| Compound Synonyms | Methyl 2,5-octadecadiynoate, 57156-91-9, 2,5-OCTADECADIYNOIC ACID, METHYL ESTER, DTXSID60205791, Methyl 2,5-octadecadiynoate #, SCHEMBL21629719, DTXCID90128282, 2,5-Octadecadiynoicacid methyl ester, 2,5-Octadecadiynoicacid,methyl ester, DB-226869 |
|---|---|
| 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 | Hydrocarbons |
| Deep Smiles | CCCCCCCCCCCCC#CCC#CC=O)OC |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 383.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl octadeca-2,5-diynoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H30O2 |
| Inchi Key | XQDLQQYTXOVDQQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | methyl 2,5-octadecadiynoate |
| Esol Class | Moderately soluble |
| Functional Groups | CC#CC, CC#CC(=O)OC |
| Compound Name | Methyl 2,5-octadecadiynoate |
| Exact Mass | 290.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 290.4 |
| 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/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-13,16H2,1-2H3 |
| Smiles | CCCCCCCCCCCCC#CCC#CC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1098/rsos.190211