(2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide
PubChem CID: 6324843
Connections displayed (default: 10).
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| Topological Polar Surface Area | 47.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C27H39NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXZKYCRWMZGOMF-NEDXIOEJSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -5.223 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.852 |
| Compound Name | (2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 425.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 425.293 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 425.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.176026406451613 |
| Inchi | InChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29)/b13-11?,16-14+,17-15+ |
| Smiles | CC(C)CNC(=O)/C=C/C=CCCCCCCCCC/C=C/C1=CC2=C(C=C1)OCO2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Brachystachyum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Piper Retrofractum (Plant) Rel Props:Source_db:cmaup_ingredients