13-Octadecenal, (13Z)-
PubChem CID: 5364497
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| Compound Synonyms | (Z)-13-Octadecenal, 58594-45-9, (Z)-octadec-13-enal, 13-Octadecenal, (Z)-, 13-Octadecenal, (13Z)-, 13Z-Octadecenal, FJA253248W, EINECS 261-349-4, DTXSID2035774, OCTADECENAL, (Z)-13-, Z-13-Octadecanal, cis-13-Octadecenal, 13Z-Octadecanal, Z-13-OCTADECEN-1-AL, (13Z)-13-Octadecenal, cis-13-Octadecenal, , (13Z)-13-Octadecenal, UNII-FJA253248W, Z-13-Octadecenal, (13Z)-octadec-13-enal, SCHEMBL811956, (13Z)-13-Octadecenal #, CHEMBL5432779, DTXCID0015774, LMFA06000237, DB-278517, NS00022428, Q27278021, 261-349-4 |
|---|---|
| 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=CCCCCCCCCCCC/C=CCCCC |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty aldehydes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 196.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-octadec-13-enal |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H34O |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIRGIHPYVVKWTO-WAYWQWQTSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.335 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.218 |
| Synonyms | (z)-13-octadecenal, 13-octadecenal, (z) |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=CC, CC=O |
| Compound Name | 13-Octadecenal, (13Z)- |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -5.038107799999999 |
| Inchi | InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-6,18H,2-4,7-17H2,1H3/b6-5- |
| Smiles | CCCC/C=C\CCCCCCCCCCCC=O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1604167