9,12-Octadecadienal
PubChem CID: 5283383
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| Compound Synonyms | 9,12-Octadecadienal, 26537-70-2, (9E,12E)-octadeca-9,12-dienal, DTXSID20880841, (9Z,12Z)-9,12-Octadecadienal, 2541-61-9, LMFA06000101, SCHEMBL910363, SCHEMBL15720817, CHEBI:165522, DTXCID501022193, (9E,12E)-9,12-Octadecadienal, AS-77936, NS00095972, D92975 |
|---|---|
| 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 | CCCCC/C=C/C/C=C/CCCCCCCC=O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty aldehydes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 228.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9E,12E)-octadeca-9,12-dienal |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXLZULGRVFOIDK-AVQMFFATSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7222222222222222 |
| Logs | -4.423 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.563 |
| Synonyms | 9,12-octadecadienal |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, CC=O |
| Compound Name | 9,12-Octadecadienal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.245 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.245 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 264.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.606508599999999 |
| Inchi | InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10,18H,2-5,8,11-17H2,1H3/b7-6+,10-9+ |
| Smiles | CCCCC/C=C/C/C=C/CCCCCCCC=O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Calendula Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698610 - 3. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Kaempferia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lagenaria Siceraria (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pandanus Odorifer (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1466 - 8. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all