methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate
PubChem CID: 44603263
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| Compound Synonyms | SCHEMBL13539234 |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 209.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C9H15NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PWKAOCFHVQSLLU-SNAWJCMRSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -0.936 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.037 |
| Compound Name | methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 185.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 185.105 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 185.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4962825999999998 |
| Inchi | InChI=1S/C9H15NO3/c1-7(2)6-10-8(11)4-5-9(12)13-3/h4-5,7H,6H2,1-3H3,(H,10,11)/b5-4+ |
| Smiles | CC(C)CNC(=O)/C=C/C(=O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Echinacea Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients