1-Methyl-2-[(4Z,7Z)-4,7-tridecadienyl]-4(1H)-quinolone
PubChem CID: 5319796
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| Compound Synonyms | 1-Methyl-2-[(4Z,7Z)-4,7-tridecadienyl]-4(1H)-quinolone, 120693-53-0, 1-Methyl-2-(4Z,7Z)-4,7-tridecadienyl-4(1H)-quinolone, 1-methyl-2-[(4Z,7Z)-trideca-4,7-dienyl]quinolin-4-one, HY-N9530, DA-69561, CS-0198389, E88904, 1-methyl-2-(4z,7z)-4,7-tridecadienyl-4(1h)-quinolinone |
|---|---|
| Topological Polar Surface Area | 20.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-2-[(4Z,7Z)-trideca-4,7-dienyl]quinolin-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C23H31NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYQCHQIQAURYAG-NQLNTKRDSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -2.776 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.403 |
| Compound Name | 1-Methyl-2-[(4Z,7Z)-4,7-tridecadienyl]-4(1H)-quinolone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 337.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.241 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 337.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.4825434 |
| Inchi | InChI=1S/C23H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h7-8,10-11,14-15,17-19H,3-6,9,12-13,16H2,1-2H3/b8-7-,11-10- |
| Smiles | CCCCC/C=C\C/C=C\CCCC1=CC(=O)C2=CC=CC=C2N1C |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Macrostemon (Plant) Rel Props:Source_db:cmaup_ingredients