ETHYL 2-METHYL-3,4-PENTADIENOATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ETHYL 2-METHYL-3,4-PENTADIENOATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 60523-21-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62166 |
| IUPAC Name | ethyl 2-methylpenta-3,4-dienoate |
| InChI | InChI=1S/C8H12O2/c1-4-6-7(3)8(9)10-5-2/h6-7H,1,5H2,2-3H3 |
| InChI Key | DDZLNKMWFGDTAX-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C(C)C=C=C |
| Molecular Formula | C8H12O2 |
| Wikipedia | ethyl 2-methyl-3,4-pentadienoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 140.182 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 155.0 |
| 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 A A A A D Q C g g A I C C A A A B A C I A C D S C A A A A A A g A A A A A A E A A A g A A A A A A A A C A A A A Q 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 = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 140.084 |
| Exact Mass | 140.084 |
| XLogP3 | None |
| XLogP3-AA | 1.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| 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+ | 0.9812 |
| Human Intestinal Absorption | HIA+ | 0.9916 |
| Caco-2 Permeability | Caco2+ | 0.7225 |
| P-glycoprotein Substrate | Non-substrate | 0.7906 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8642 |
| Non-inhibitor | 0.8920 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9108 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6011 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8693 |
| CYP450 2D6 Substrate | Non-substrate | 0.9155 |
| CYP450 3A4 Substrate | Non-substrate | 0.6775 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7066 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9346 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9507 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9229 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9211 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7652 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9727 |
| Non-inhibitor | 0.9608 | |
| AMES Toxicity | Non AMES toxic | 0.9112 |
| Carcinogens | Carcinogens | 0.7544 |
| Fish Toxicity | High FHMT | 0.8763 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7442 |
| Honey Bee Toxicity | High HBT | 0.8439 |
| Biodegradation | Ready biodegradable | 0.8649 |
| Acute Oral Toxicity | III | 0.5732 |
| Carcinogenicity (Three-class) | Non-required | 0.5868 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8741 | LogS |
| Caco-2 Permeability | 1.3206 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4181 | LD50, mol/kg |
| Fish Toxicity | 1.0768 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3300 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire