9-Octadecenal
PubChem CID: 5283381
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| Compound Synonyms | 9-OCTADECENAL, (E)-Octadec-9-enal, 5090-41-5, Octadecenyl aldehyde, octadec-9-enal, E-9-Octadecenal, 9-Octadecenal, (9E)-, 9-Octadecenal, (E)-, FEMA No. 4059, E-, CHEMBL190707, 10009-79-7, 971UC454BB, 979G27P46D, (9E)-9-Octadecenal, DTXSID9074305, UNII-971UC454BB, UNII-979G27P46D, ELIALDEHYDE, starbld0001287, (9E)-9-Octadecenal #, 9-OCTADECENAL [FHFI], SCHEMBL260834, DTXCID3040932, FEMA NO. 4059, CHEBI:173892, ZENZJGDPWWLORF-MDZDMXLPSA-N, BDBM50170061, LMFA06000099, Q27271997 |
|---|---|
| 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 | CCCCCCCC/C=C/CCCCCCCC=O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Description | It is used as a food additive . |
| Classyfire Subclass | Fatty aldehydes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 196.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q8NER1 |
| Iupac Name | (E)-octadec-9-enal |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT472 |
| Xlogp | 7.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty aldehydes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H34O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZENZJGDPWWLORF-MDZDMXLPSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -5.306 |
| Rotatable Bond Count | 15.0 |
| State | Liquid |
| Logd | 4.471 |
| Synonyms | Octadecenyl aldehyde, Olealdehyde, 9-octadecenal |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, CC=O |
| Compound Name | 9-Octadecenal |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.261 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 266.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.2775077999999995 |
| Inchi | InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,18H,2-8,11-17H2,1H3/b10-9+ |
| Smiles | CCCCCCCC/C=C/CCCCCCCC=O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Fatty aldehydes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1264276 - 5. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Zanthoxylum Acanthopodium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700075 - 7. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all