3-Octenal
PubChem CID: 5283325
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| Compound Synonyms | 3-octenal, trans-3-Octenal, 3-Octenal, (E)-, 3-Octenal, (3E)-, 9526842L2N, UNII-9526842L2N, 76595-71-6, (E)-oct-3-enal, LMFA06000030, (3E)-3-octenal, SCHEMBL532275, CHEBI:195680, WDWAUVJQFVTKEW-AATRIKPKSA-N, Q27271722 |
|---|---|
| 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 | CCCC/C=C/CC=O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 3-octenal is a member of the class of compounds known as medium-chain aldehydes. Medium-chain aldehydes are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, 3-octenal is considered to be a fatty aldehyde lipid molecule. 3-octenal is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 3-octenal can be found in coriander, which makes 3-octenal a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 84.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-oct-3-enal |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O |
| Prediction Swissadme | 0.0 |
| Inchi Key | WDWAUVJQFVTKEW-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.625 |
| Rotatable Bond Count | 5.0 |
| Synonyms | 3-Octen-1-one, 3-octenal, trans-3-octenal |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C, CC=O |
| Compound Name | 3-Octenal |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 126.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 126.2 |
| Gi Absorption | True |
| 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 | -1.6910337999999996 |
| Inchi | InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h5-6,8H,2-4,7H2,1H3/b6-5+ |
| Smiles | CCCC/C=C/CC=O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Medium-chain aldehydes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643701