methyl (2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate
PubChem CID: 163010936
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C19H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYFXKQIZAHPOSD-NEDUEBAWSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.623 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.01 |
| Compound Name | methyl (2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 308.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.2808644 |
| Inchi | InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h4-5,7-8,10-11,18,20H,3,6,9,12-17H2,1-2H3/b5-4-,8-7-,11-10-/t18-/m1/s1 |
| Smiles | CC/C=C\C/C=C\C/C=C\CCCCCC[C@H](C(=O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Monarda Didyma (Plant) Rel Props:Source_db:cmaup_ingredients