2,4-Octadienal
General Information
| Chemical name | 2,4-Octadienal |
| CAS number | 5577-44-6 |
| Flavouring type | substances |
| FL No. | 05.186 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5283329 |
| IUPAC Name | (2E,4E)-octa-2,4-dienal |
| InChI | InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3/b5-4+,7-6+ |
| InChI Key | DVVATNQISMINCX-YTXTXJHMSA-N |
| Canonical SMILES | CCCC=CC=CC=O |
| Molecular Formula | C8H12O |
| Wikipedia | (2E,4E)-2,4-octadienal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 124.183 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 112.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A C A C g g A I C A A A A A A C I A C h S g A A A A A A g A A A I C A A A A E g I A A A A A Q A A A A A A g A A I g Y I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 124.089 |
| Exact Mass | 124.089 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9841 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8724 |
| P-glycoprotein Substrate | Non-substrate | 0.7359 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8924 |
| Non-inhibitor | 0.7919 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9161 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5310 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7750 |
| CYP450 2D6 Substrate | Non-substrate | 0.8938 |
| CYP450 3A4 Substrate | Non-substrate | 0.7550 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5082 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9367 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9683 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9323 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9866 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7803 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8519 |
| Non-inhibitor | 0.9681 | |
| AMES Toxicity | AMES toxic | 0.8776 |
| Carcinogens | Carcinogens | 0.6556 |
| Fish Toxicity | High FHMT | 0.8062 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9978 |
| Honey Bee Toxicity | High HBT | 0.7876 |
| Biodegradation | Ready biodegradable | 0.7241 |
| Acute Oral Toxicity | III | 0.8626 |
| Carcinogenicity (Three-class) | Non-required | 0.5505 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8383 | LogS |
| Caco-2 Permeability | 1.7619 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0294 | LD50, mol/kg |
| Fish Toxicity | 0.3400 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0169 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Aldehydes |
| Direct Parent | Medium-chain aldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Medium-chain aldehyde - Enal - Alpha,beta-unsaturated aldehyde - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. |
From ClassyFire