cis,cis,cis-7,10,13-Hexadecatrienal
PubChem CID: 5367366
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| Compound Synonyms | cis,cis,cis-7,10,13-Hexadecatrienal, USMAGXMGZXKLHT-PDBXOOCHSA-N, (7Z,10Z,13Z)-7,10,13-Hexadecatrienal # |
|---|---|
| Ghose Rule | True |
| 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=CCCCCC/C=CC/C=CC/C=CCC |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty aldehydes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 236.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (7Z,10Z,13Z)-hexadeca-7,10,13-trienal |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H26O |
| Prediction Swissadme | 0.0 |
| Inchi Key | USMAGXMGZXKLHT-PDBXOOCHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5625 |
| Logs | -3.246 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.695 |
| Synonyms | (z,z,z)-7,10,13-hexadecatrienal |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, CC=O |
| Compound Name | cis,cis,cis-7,10,13-Hexadecatrienal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 234.38 |
| 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 | -3.5596745999999992 |
| Inchi | InChI=1S/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-4,6-7,9-10,16H,2,5,8,11-15H2,1H3/b4-3-,7-6-,10-9- |
| Smiles | CC/C=C\C/C=C\C/C=C\CCCCCC=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 Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020 - 3. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Planispinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all