2-Dodecyl-1-methylquinolin-4-one
PubChem CID: 5319601
Connections displayed (default: 10).
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| Topological Polar Surface Area | 20.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-dodecyl-1-methylquinolin-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C22H33NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | URTNWZJTIJSNON-UHFFFAOYSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -6.529 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.399 |
| Compound Name | 2-Dodecyl-1-methylquinolin-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 327.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 327.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.047307733333334 |
| Inchi | InChI=1S/C22H33NO/c1-3-4-5-6-7-8-9-10-11-12-15-19-18-22(24)20-16-13-14-17-21(20)23(19)2/h13-14,16-18H,3-12,15H2,1-2H3 |
| Smiles | CCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euodia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euodia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euodia Ruticarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients