5-O-Methylembelin
Representations & DB's id
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| ChEBI: | CHEBI:65842 | |
|---|---|---|
| ChEMBL: | CHEMBL471270 | |
| PubChem: | 171489 | |
| IUPAC: | 2-hydroxy-5-methoxy-3-undecylcyclohexa-2,5-diene-1,4-dione | |
| Standard InChI: | InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-14-17(20)15(19)13-16(22-2)18(14)21/h13,20H,3-12H2,1-2H3 | |
| Standard InChI Key: | KHBJLRRAMCJZLZ-UHFFFAOYSA-N | |
| SMILES: | CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC | |
Molecular propeties
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| AlogP: | 4.4 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 11 | |
| Number of rings: | 1 | |
| Molecular Weight: | 308.2 | |
| Topological polar surface area: | 63.6 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.556 | |
| Number of carbons: | 18 | |