9,12-Octadecadienamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-, (E,E)-
PubChem CID: 6507149
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| Compound Synonyms | 9,12-Octadecadienamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-, (E,E)-, 96724-04-8, DTXSID80242466, N-((4-Hydroxy-3-methoxyphenyl)methyl)-9,12-octadecadienamide (E,E)-, SCHEMBL10546382, SCHEMBL10546388, DTXCID80164957, QLXBKYBHBQBEFT-ZDVGBALWSA-N, N-vanillyl-(E,E)-9,12-octadecadienamide |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9E,12E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]octadeca-9,12-dienamide |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C26H41NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLXBKYBHBQBEFT-ZDVGBALWSA-N |
| Fcsp3 | 0.5769230769230769 |
| Logs | -3.341 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.594 |
| Compound Name | 9,12-Octadecadienamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-, (E,E)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 415.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 415.309 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 415.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.4639315999999996 |
| Inchi | InChI=1S/C26H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h7-8,10-11,19-21,28H,3-6,9,12-18,22H2,1-2H3,(H,27,29)/b8-7+,11-10+ |
| Smiles | CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients