(9E,12E,15E)-octadeca-9,12,15-trien-1-ol
PubChem CID: 5367327
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| Compound Synonyms | 9,12,15-Octadecatrien-1-ol, (9E,12E,15E)-octadeca-9,12,15-trien-1-ol, 9,12,15-Octadecatrienol, (9Z,12Z,15Z)-octadecatrien-1-ol, SCHEMBL290115, SCHEMBL1249451, CHEBI:186635, LMFA05000216 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | OCCCCCCCC/C=C/C/C=C/C/C=C/CC |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 238.0 |
| 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-trien-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKYKEVDKGZYRMQ-IUQGRGSQSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.04 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.398 |
| Synonyms | 9,12,15-octadecatrien-1-ol |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, CO |
| Compound Name | (9E,12E,15E)-octadeca-9,12,15-trien-1-ol |
| 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 | 3.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.804808599999999 |
| Inchi | InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,19H,2,5,8,11-18H2,1H3/b4-3+,7-6+,10-9+ |
| Smiles | CC/C=C/C/C=C/C/C=C/CCCCCCCCO |
| 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 Actiniopteris Radiata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.764185 - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gmelina Arborea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Michelia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Reference:ISBN:9770972795006