2,3-Dihydroxypropyl octadeca-9,12-dienoate
PubChem CID: 117319
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| Compound Synonyms | 2,3-dihydroxypropyl octadeca-9,12-dienoate, 2277-28-3, 1-Linoleoyl-rac-glycerol, 1-Linoleoyl Glycerol, 1-Linoleoyl-rac-glycerol, 1-Monolinolein, SCHEMBL6371582, SCA96846, AKOS030238793, PD049783, octadeca-9,12-dienoic acid 2,3-dihydroxy-propyl ester |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dihydroxypropyl octadeca-9,12-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C21H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WECGLUPZRHILCT-UHFFFAOYSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -3.749 |
| Rotatable Bond Count | 18.0 |
| Logd | 3.976 |
| Compound Name | 2,3-Dihydroxypropyl octadeca-9,12-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.497792199999999 |
| Inchi | InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3 |
| Smiles | CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients