ethyl (9E,12Z)-octadeca-9,12-dienoate
PubChem CID: 12363975
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Description | Ethyl (z,z)-9,12-octadecadienoate belongs to lineolic acids and derivatives class of compounds. Those are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Ethyl (z,z)-9,12-octadecadienoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl (z,z)-9,12-octadecadienoate can be found in common grape, coriander, sweet marjoram, and white mustard, which makes ethyl (z,z)-9,12-octadecadienoate a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl (9E,12Z)-octadeca-9,12-dienoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 7.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Lineolic acids and derivatives |
| Molecular Formula | C20H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FMMOOAYVCKXGMF-UONSLQGUSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 16.0 |
| Synonyms | 9,12-Octadecadienoic acid (Z,Z)-, ethyl ester, Ethyl (9Z,12Z)-9,12-octadecadienoate, Ethyl (Z,Z)-9,12-octadecadienoate, Ethyl cis,cis-9,12-octadecadienoate, Ethyl (Z,Z)-9,12-octadecadienoic acid |
| Compound Name | ethyl (9E,12Z)-octadeca-9,12-dienoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 308.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -5.3209371999999995 |
| Inchi | InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11+ |
| Smiles | CCCCC/C=C\C/C=C/CCCCCCCC(=O)OCC |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Lineolic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all