(E)-2-OCTENOIC ACID
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | (E)-2-OCTENOIC ACID |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 1871-67-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5282714 |
| IUPAC Name | (E)-oct-2-enoic acid |
| InChI | InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+ |
| InChI Key | CWMPPVPFLSZGCY-VOTSOKGWSA-N |
| Canonical SMILES | CCCCCC=CC(=O)O |
| Molecular Formula | C8H14O2 |
| Wikipedia | (2E)-2-octenoic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 142.198 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 116.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M 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 C A A A C A C A g A A C C A A A A g C I A C D S C A A A A A A g A A A I C A A A A E g A B A I A A Q A A E A A A g A A I E Y M 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 | 37.3 |
| Monoisotopic Mass | 142.099 |
| Exact Mass | 142.099 |
| XLogP3 | None |
| XLogP3-AA | 2.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9750 |
| Human Intestinal Absorption | HIA+ | 0.9891 |
| Caco-2 Permeability | Caco2+ | 0.8174 |
| P-glycoprotein Substrate | Non-substrate | 0.6354 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9708 |
| Non-inhibitor | 0.8794 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9179 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.6270 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7140 |
| CYP450 2D6 Substrate | Non-substrate | 0.9078 |
| CYP450 3A4 Substrate | Non-substrate | 0.6989 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6750 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8971 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9414 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9338 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9654 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8761 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9290 |
| Non-inhibitor | 0.9434 | |
| AMES Toxicity | Non AMES toxic | 0.9663 |
| Carcinogens | Carcinogens | 0.5000 |
| Fish Toxicity | High FHMT | 0.9406 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9939 |
| Honey Bee Toxicity | High HBT | 0.7337 |
| Biodegradation | Ready biodegradable | 0.7806 |
| Acute Oral Toxicity | III | 0.9224 |
| Carcinogenicity (Three-class) | Non-required | 0.6124 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3742 | LogS |
| Caco-2 Permeability | 1.4287 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1930 | LD50, mol/kg |
| Fish Toxicity | 1.6209 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2369 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acids and conjugates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Medium-chain fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Medium-chain fatty acid - Unsaturated fatty acid - Straight chain fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
From ClassyFire