(2E,4E,8Z,10S,11S)-10,11-dihydroxy-N-(2-methylpropyl)dodeca-2,4,8-trienamide
PubChem CID: 163039941
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| Topological Polar Surface Area | 69.6 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 346.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2E,4E,8Z,10S,11S)-10,11-dihydroxy-N-(2-methylpropyl)dodeca-2,4,8-trienamide |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C16H27NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BRUJBMDCDISUKF-XUHWPQSRSA-N |
| Fcsp3 | 0.5625 |
| Logs | -2.74 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.941 |
| Compound Name | (2E,4E,8Z,10S,11S)-10,11-dihydroxy-N-(2-methylpropyl)dodeca-2,4,8-trienamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 281.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 281.199 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 281.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.5467551999999998 |
| Inchi | InChI=1S/C16H27NO3/c1-13(2)12-17-16(20)11-9-7-5-4-6-8-10-15(19)14(3)18/h5,7-11,13-15,18-19H,4,6,12H2,1-3H3,(H,17,20)/b7-5+,10-8-,11-9+/t14-,15-/m0/s1 |
| Smiles | C[C@@H]([C@H](/C=C\CC/C=C/C=C/C(=O)NCC(C)C)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Echinacea Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients