4-Hepten-3-one, 1,7-bis(4-hydroxy-3-methoxyphenyl)-
PubChem CID: 442791
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4-Hepten-3-one, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, 79067-88-2 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWDXZNKYDTXGOT-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.45 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.941 |
| Compound Name | 4-Hepten-3-one, 1,7-bis(4-hydroxy-3-methoxyphenyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.153530061538461 |
| Inchi | InChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3 |
| Smiles | COC1=C(C=CC(=C1)CCC=CC(=O)CCC2=CC(=C(C=C2)O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients