(E)-N-[2-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide
PubChem CID: 11112265
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-N-[2-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C22H31NO4S |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBTJBVAPSHUCIT-SQWZYUPQSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -3.556 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.511 |
| Compound Name | (E)-N-[2-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 405.197 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.197 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 405.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.722843428571428 |
| Inchi | InChI=1S/C22H31NO4S/c1-18(2)6-5-7-19(3)13-16-27-21-10-8-20(9-11-21)12-15-23-22(24)14-17-28(4,25)26/h6,8-11,13-14,17H,5,7,12,15-16H2,1-4H3,(H,23,24)/b17-14+,19-13+ |
| Smiles | CC(=CCC/C(=C/COC1=CC=C(C=C1)CCNC(=O)/C=C/S(=O)(=O)C)/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