Methyl 11,14,17-eicosatrienoate
PubChem CID: 5367326
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| Compound Synonyms | 55682-88-7, methyl icosa-11,14,17-trienoate, cis-11,14,17-Eicosatrienoic acid methyl ester, Methyl 11,14,17-eicosatrienoate, methyl (11E,14E,17E)-icosa-11,14,17-trienoate, 11,14,17-EICOSATRIENOIC ACID, METHYL ESTER, Methyl (11E,14E,17E)-eicosatrienoate, Methyl eicosatrienoate, (11E,14E,17E)-, 64353K1U22, 207615-39-2, 11,14,17-Eicosatrienoic acid, methyl ester, (11E,14E,17E)-, 11,14,17-Eicosatrienoic acid-methyl ester, CHEBI:143584, XQAVRBUXEPJVRC-JSIPCRQOSA-N, Methyl 11,14,17-icosatrienoate, methylicosa-11,14,17-trienoate, UNII-64353K1U22, MFCD00056291, AKOS015903263, AKOS040763773, methyl (11Z)-icosa-11,14,17-trienoate, CS-0227213, Methyl (11E,14E,17E)-11,14,17-icosatrienoate, (11E,14E,17E)-methyl icosa-11,14,17-trienoate, methyl (11Z,14E,17E)-icosa-11,14,17-trienoate, cis-11,14,17-Eicosatrienoic acid methyl ester, >=98%, liquid, 680-550-1 |
|---|---|
| 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 | Unsaturated fatty acids, Wax monoesters |
| Deep Smiles | CC/C=C/C/C=C/C/C=C/CCCCCCCCCC=O)OC |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (11E,14E,17E)-icosa-11,14,17-trienoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H36O2 |
| Inchi Key | XQAVRBUXEPJVRC-JSIPCRQOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | 11,14,17-eicosatrienoic acid,methyl ester, methyl 11,14,17-eicosatrienoate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, COC(C)=O |
| Compound Name | Methyl 11,14,17-eicosatrienoate |
| Exact Mass | 320.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 320.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11H,3,6,9,12-20H2,1-2H3/b5-4+,8-7+,11-10+ |
| Smiles | CC/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty Acids and Conjugates, Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Calendula Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698610 - 2. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700758