(2E,4E)-N-[2-(methylsulfinyl)ethyl]-2,4-decadienamide
PubChem CID: 50994064
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| Compound Synonyms | CHEBI:70083, CHEMBL1669580, Q27138421, (2E,4E)-N-[2-(methylsulfinyl)ethyl]-2,4-decadienamide |
|---|---|
| Topological Polar Surface Area | 65.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 285.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2E,4E)-N-(2-methylsulfinylethyl)deca-2,4-dienamide |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C13H23NO2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQIAFCUANTZSBR-XBLVEGMJSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -1.172 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.047 |
| Compound Name | (2E,4E)-N-[2-(methylsulfinyl)ethyl]-2,4-decadienamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 257.145 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 257.145 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 257.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.1366737999999996 |
| Inchi | InChI=1S/C13H23NO2S/c1-3-4-5-6-7-8-9-10-13(15)14-11-12-17(2)16/h7-10H,3-6,11-12H2,1-2H3,(H,14,15)/b8-7+,10-9+ |
| Smiles | CCCCC/C=C/C=C/C(=O)NCCS(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Boehmeriaefolium (Plant) Rel Props:Source_db:npass_chem_all