(E)-3-[3,5-dimethoxy-4-[(E)-2-methylbut-1-enoxy]phenyl]prop-2-enal
PubChem CID: 44566971
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| Compound Synonyms | CHEMBL450637 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[3,5-dimethoxy-4-[(E)-2-methylbut-1-enoxy]phenyl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C16H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | STXAPFNADPYWQD-PHFMIZANSA-N |
| Fcsp3 | 0.3125 |
| Logs | -3.665 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.857 |
| Compound Name | (E)-3-[3,5-dimethoxy-4-[(E)-2-methylbut-1-enoxy]phenyl]prop-2-enal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 276.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.5182583999999997 |
| Inchi | InChI=1S/C16H20O4/c1-5-12(2)11-20-16-14(18-3)9-13(7-6-8-17)10-15(16)19-4/h6-11H,5H2,1-4H3/b7-6+,12-11+ |
| Smiles | CC/C(=C/OC1=C(C=C(C=C1OC)/C=C/C=O)OC)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Nelumbifolia (Plant) Rel Props:Source_db:cmaup_ingredients