methyl (E,2S)-4-[4-[(2E)-2-methoxyiminoacetyl]phenoxy]-2-methylbut-3-enoate
PubChem CID: 145959518
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| Compound Synonyms | CHEMBL4163540 |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (E,2S)-4-[4-[(2E)-2-methoxyiminoacetyl]phenoxy]-2-methylbut-3-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H17NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AVHCGEZBXGVZNA-RMPLJOKMSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -4.555 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.287 |
| Compound Name | methyl (E,2S)-4-[4-[(2E)-2-methoxyiminoacetyl]phenoxy]-2-methylbut-3-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 291.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 291.111 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 291.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.9297071714285714 |
| Inchi | InChI=1S/C15H17NO5/c1-11(15(18)19-2)8-9-21-13-6-4-12(5-7-13)14(17)10-16-20-3/h4-11H,1-3H3/b9-8+,16-10+/t11-/m0/s1 |
| Smiles | C[C@@H](/C=C/OC1=CC=C(C=C1)C(=O)/C=N/OC)C(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients