butyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate
PubChem CID: 11350041
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C23H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILICYNOMBXDZTR-UKTHLTGXSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -5.313 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.263 |
| Compound Name | butyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.791927896551725 |
| Inchi | InChI=1S/C23H26O6/c1-3-4-15-28-23(26)14-8-17-5-10-19(11-6-17)29-21-16-18(7-12-20(21)24)9-13-22(25)27-2/h5-7,9-13,16,24H,3-4,8,14-15H2,1-2H3/b13-9+ |
| Smiles | CCCCOC(=O)CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)/C=C/C(=O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spiraea Formosana (Plant) Rel Props:Source_db:cmaup_ingredients