9,12,15-Octadecatrienal
PubChem CID: 5283384
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| Compound Synonyms | 9,12,15-OCTADECATRIENAL, (9E,12E,15E)-octadeca-9,12,15-trienal, TEAL, 26537-71-3, DTXSID00880768, LMFA06000102, SCHEMBL910331, CHEBI:183591, DTXCID101022127, NS00095971, (9E,12E,15E)-9,12,15-Octadecatrienal # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty aldehydes |
| Deep Smiles | O=CCCCCCCC/C=C/C/C=C/C/C=C/CC |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty aldehydes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9E,12E,15E)-octadeca-9,12,15-trienal |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H30O |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUCMDDWTBVMRTP-IUQGRGSQSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.374 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.446 |
| Synonyms | 9,12,15 octadecatrienal, 9,12,15-octadecatrienal |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, CC=O |
| Compound Name | 9,12,15-Octadecatrienal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.23 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 262.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.6411093999999995 |
| Inchi | InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3/b4-3+,7-6+,10-9+ |
| Smiles | CC/C=C/C/C=C/C/C=C/CCCCCCCC=O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Capillaries (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Calendula Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698610 - 4. Outgoing r'ship
FOUND_INto/from Gymnema Sylvestre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700451 - 5. Outgoing r'ship
FOUND_INto/from Maclura Pomifera (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1763 - 6. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Pandanus Odorifer (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1466 - 9. Outgoing r'ship
FOUND_INto/from Salvia Nemorosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 10. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 11. Outgoing r'ship
FOUND_INto/from Salvia Pratensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 12. Outgoing r'ship
FOUND_INto/from Salvia Sclarea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 13. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all