(E)-1-(2,4,6-Trimethoxyphenyl)-2-buten-1-one
PubChem CID: 14162647
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 72896-76-5, (E)-1-(2,4,6-Trimethoxyphenyl)-2-buten-1-one, 2-Buten-1-one, 1-(2,4,6-trimethoxyphenyl)-, (E)-, CHEMBL2272196, SCHEMBL18480627, 1-(2,4,6-trimethoxyphenyl)-but-(2e)-en-1-one |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(2,4,6-trimethoxyphenyl)but-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C13H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZJNUBHSFFWAWTP-AATRIKPKSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.342 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.199 |
| Compound Name | (E)-1-(2,4,6-Trimethoxyphenyl)-2-buten-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 236.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.710231870588235 |
| Inchi | InChI=1S/C13H16O4/c1-5-6-10(14)13-11(16-3)7-9(15-2)8-12(13)17-4/h5-8H,1-4H3/b6-5+ |
| Smiles | C/C=C/C(=O)C1=C(C=C(C=C1OC)OC)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmodium Canum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Stellaria Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all