(2E,4E,8E,10Z,14Z)-N-(2-methylpropyl)octadeca-2,4,8,10,14-pentaen-12-ynamide
PubChem CID: 118707905
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| Compound Synonyms | CHEMBL3314941, BDBM50048065 |
|---|---|
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,8E,10Z,14Z)-N-(2-methylpropyl)octadeca-2,4,8,10,14-pentaen-12-ynamide |
| Prediction Hob | 0.0 |
| Target Id | NPT1287, NPT232, NPT1418 |
| Xlogp | 6.2 |
| Molecular Formula | C22H31NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZBWCKBPXRODJT-UFDOCAHHSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.468 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.566 |
| Compound Name | (2E,4E,8E,10Z,14Z)-N-(2-methylpropyl)octadeca-2,4,8,10,14-pentaen-12-ynamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 325.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.241 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 325.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 5.0 |
| Esol | -5.3497752 |
| Inchi | InChI=1S/C22H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h6-7,10-13,16-19,21H,4-5,14-15,20H2,1-3H3,(H,23,24)/b7-6-,11-10-,13-12+,17-16+,19-18+ |
| Smiles | CCC/C=C\C#C/C=C\C=C\CC/C=C/C=C/C(=O)NCC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 5.0 |
- 1. Outgoing r'ship
FOUND_INto/from Smyrnium Olusatrum (Plant) Rel Props:Source_db:cmaup_ingredients