[(2R)-2,3-dihydroxypropyl] (9E,12E)-octadeca-9,12-dienoate
PubChem CID: 40565473
Connections displayed (default: 10).
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| 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 | 1.0 |
| Iupac Name | [(2R)-2,3-dihydroxypropyl] (9E,12E)-octadeca-9,12-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C21H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WECGLUPZRHILCT-RISUCRHXSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -4.812 |
| Rotatable Bond Count | 18.0 |
| Logd | 4.161 |
| Compound Name | [(2R)-2,3-dihydroxypropyl] (9E,12E)-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/b7-6+,10-9+/t20-/m1/s1 |
| Smiles | CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](CO)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aloe Deltoideodonta (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bauhinia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crinum Latifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Leitneria Floridana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Notholaena Aschenborniana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Thermopsis Mollis (Plant) Rel Props:Source_db:cmaup_ingredients