(10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid methyl ester
PubChem CID: 10244787
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| Compound Synonyms | (10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid methyl ester, Methyl (10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoate, CHEBI:66038, Q27134543 |
|---|---|
| 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 | 0.0 |
| Iupac Name | methyl (10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Is Pains | False |
| Molecular Formula | C19H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MTOOOXVLHAITCG-RUDXKNGCSA-N |
| Fcsp3 | 0.631578947368421 |
| Rotatable Bond Count | 14.0 |
| Compound Name | (10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.235 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 | -3.972164399999999 |
| Inchi | InChI=1S/C19H32O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h4-5,7,9,12,15,18,20H,3,6,8,10-11,13-14,16-17H2,1-2H3/b5-4-,9-7-,15-12+ |
| Smiles | CC/C=C\C/C=C\C=C\C(CCCCCCCC(=O)OC)O |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ehretia Dicksonii (Plant) Rel Props:Source_db:cmaup_ingredients