1-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-2-hydroxy-9H-carbazole-3-carboxaldehyde
PubChem CID: 9997840
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| Compound Synonyms | 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-9H-carbazole-3-carbaldehyde, 1-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-2-hydroxy-9H-carbazole-3-carboxaldehyde, 155519-82-7, 1-((2E)-3,7-Dimethyl-2,6-octadien-1-yl)-2-hydroxy-9H-carbazole-3-carboxaldehyde, 1-((2E)-3,7-dimethylocta-2,6-dienyl)-2-hydroxy-9H-carbazole-3-carbaldehyde, CHEMBL4089438, DTXSID301136506 |
|---|---|
| Topological Polar Surface Area | 53.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-9H-carbazole-3-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 6.8 |
| Molecular Formula | C23H25NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYKYGURKMDNXGG-LFIBNONCSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -3.37 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.537 |
| Compound Name | 1-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-2-hydroxy-9H-carbazole-3-carboxaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 347.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 347.189 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 347.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.271139600000001 |
| Inchi | InChI=1S/C23H25NO2/c1-15(2)7-6-8-16(3)11-12-19-22-20(13-17(14-25)23(19)26)18-9-4-5-10-21(18)24-22/h4-5,7,9-11,13-14,24,26H,6,8,12H2,1-3H3/b16-11+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=CC2=C1NC3=CC=CC=C32)C=O)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Excavata (Plant) Rel Props:Source_db:cmaup_ingredients