3-Dodecenal
PubChem CID: 6430159
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| Compound Synonyms | 3-Dodecenal, 3-Dodecenal, (3E)-, UNII-M179Z816UB, M179Z816UB, 76595-72-7, 3-dodecen-1-al, (3Z)-3-Dodecenal, 3-dodecenal, E, (E)-dodec-3-enal, UNII-H20639KSS5, EINECS 268-406-2, (E)-3-Dodecenal, (3E)-3-dodecenal, SCHEMBL453509, HBBONAOKVLYWBI-MDZDMXLPSA-N, H20639KSS5, AKOS006273041, Q27283339 |
|---|---|
| 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/CC=O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 127.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-dodec-3-enal |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O |
| Inchi Key | HBBONAOKVLYWBI-MDZDMXLPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | 3-dodecenal, 3-dodecenal* |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, CC=O |
| Compound Name | 3-Dodecenal |
| Exact Mass | 182.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 182.3 |
| 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 |
| Inchi | InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h9-10,12H,2-8,11H2,1H3/b10-9+ |
| Smiles | CCCCCCCC/C=C/CC=O |
| 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 Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698645 - 2. Outgoing r'ship
FOUND_INto/from Peucedanum Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700128