2,5-Octadecadienoic acid, methyl ester
PubChem CID: 5362667
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| Compound Synonyms | 2,5-Octadecadienoic acid, methyl ester, PMDHZIKSBMJUQT-QYWXAPKASA-N, Methyl (2E,5E)-2,5-octadecadienoate # |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 279.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (2E,5E)-octadeca-2,5-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C19H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PMDHZIKSBMJUQT-QYWXAPKASA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -6.398 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.649 |
| Compound Name | 2,5-Octadecadienoic acid, methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 294.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.545669800000001 |
| Inchi | InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h14-15,17-18H,3-13,16H2,1-2H3/b15-14+,18-17+ |
| Smiles | CCCCCCCCCCCC/C=C/C/C=C/C(=O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all