[1-(4,8-Dimethoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl] hexadecanoate
PubChem CID: 5316387
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| Topological Polar Surface Area | 65.099 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 791.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1-(4,8-dimethoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl] hexadecanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 10.0 |
| Is Pains | False |
| Molecular Formula | C33H51NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PIQGWMHSWPDBQZ-UHFFFAOYSA-N |
| Fcsp3 | 0.6363636363636364 |
| Rotatable Bond Count | 21.0 |
| Compound Name | [1-(4,8-Dimethoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 541.377 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 541.377 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 541.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.291836189743591 |
| Inchi | InChI=1S/C33H51NO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-30(35)39-29(25(2)3)24-27-32(38-6)26-21-20-22-28(37-5)31(26)34(4)33(27)36/h20-22,29H,2,7-19,23-24H2,1,3-6H3 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC(CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC)C(=C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Acutifolium (Plant) Rel Props:Source_db:cmaup_ingredients