(E)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one
PubChem CID: 11501154
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| Compound Synonyms | SCHEMBL8237231, CHEBI:190807, (4E)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one, (E)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Is Pains | False |
| Molecular Formula | C21H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSLAWFMJLBIOGI-BUHFOSPRSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 13.0 |
| Compound Name | (E)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.23 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 348.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 348.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.4827946 |
| Inchi | InChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-18(22)13-14-19(23)12-10-17-11-15-20(24)21(16-17)25-2/h11,13-16,18,22,24H,3-10,12H2,1-2H3/b14-13+ |
| Smiles | CCCCCCCCC(/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients