7-Hexadecenal
PubChem CID: 5283374
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| Compound Synonyms | 7-hexadecenal, 7-hexadecenal, E, (E)-hexadec-7-enal, LMFA06000090, (E)-7-Hexadecenal, SCHEMBL557467, SCHEMBL9576693, BLJFSPZWKBTYHR-MDZDMXLPSA-N, CHEBI:179686 |
|---|---|
| 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 | CCCCCCCC/C=C/CCCCCC=O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty aldehydes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 172.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-hexadec-7-enal |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H30O |
| Prediction Swissadme | 0.0 |
| Inchi Key | BLJFSPZWKBTYHR-MDZDMXLPSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8125 |
| Logs | -4.962 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.331 |
| Synonyms | 7-hexadecenal |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, CC=O |
| Compound Name | 7-Hexadecenal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.23 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 238.41 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.315772999999998 |
| Inchi | InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h9-10,16H,2-8,11-15H2,1H3/b10-9+ |
| Smiles | CCCCCCCC/C=C/CCCCCC=O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662616 - 2. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Selinum Wallichianum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.831567