(E)-N-[2-[4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienoxy]phenyl]ethyl]-N-methyl-3-methylsulfonylprop-2-enamide
PubChem CID: 11669218
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 89.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 762.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-N-[2-[4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienoxy]phenyl]ethyl]-N-methyl-3-methylsulfonylprop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C23H31NO5S |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPVAJIDSYFXVKV-YKTCQIRHSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -4.02 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.244 |
| Compound Name | (E)-N-[2-[4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienoxy]phenyl]ethyl]-N-methyl-3-methylsulfonylprop-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 433.192 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 433.192 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 433.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.177334000000001 |
| Inchi | InChI=1S/C23H31NO5S/c1-18(2)16-21(25)17-19(3)11-14-29-22-8-6-20(7-9-22)10-13-24(4)23(26)12-15-30(5,27)28/h6-9,12,15-17H,10-11,13-14H2,1-5H3/b15-12+,19-17+ |
| Smiles | CC(=CC(=O)/C=C(\C)/CCOC1=CC=C(C=C1)CCN(C)C(=O)/C=C/S(=O)(=O)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caltha Palustris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Iris Japonica (Plant) Rel Props:Source_db:cmaup_ingredients