methyl (3E,9Z,11E,13R)-13-hydroxyoctadeca-3,9,11-trienoate
PubChem CID: 162902044
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 (3E,9Z,11E,13R)-13-hydroxyoctadeca-3,9,11-trienoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C19H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFANLWSFFYHZDD-XHBYKKGQSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -4.795 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.608 |
| Compound Name | methyl (3E,9Z,11E,13R)-13-hydroxyoctadeca-3,9,11-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 | -4.085564399999999 |
| Inchi | InChI=1S/C19H32O3/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2/h8,10-11,13-14,16,18,20H,3-7,9,12,15,17H2,1-2H3/b10-8-,14-11+,16-13+/t18-/m1/s1 |
| Smiles | CCCCC[C@H](/C=C/C=C\CCCC/C=C/CC(=O)OC)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients