(Z)-3-HEXENYL(E)-2-METHYL-2-BUTENOATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | (Z)-3-HEXENYL(E)-2-METHYL-2-BUTENOATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 67883-79-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 15461361 |
| IUPAC Name | [(Z)-hex-3-enyl] (E)-2-methylbut-2-enoate |
| InChI | InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6-,10-5+ |
| InChI Key | JNWQKXUWZWKUAY-JQEGGOPCSA-N |
| Canonical SMILES | CCC=CCCOC(=O)C(=CC)C |
| Molecular Formula | C11H18O2 |
| Wikipedia | (3Z)-hexenyl tiglate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 182.263 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 202.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 A C g g A I C C A A A B A C I A i D S C A A A A A A g A A A I C A E A A E g A B A A A I Q A C E A A A Q A A I I 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 | 26.3 |
| Monoisotopic Mass | 182.131 |
| Exact Mass | 182.131 |
| XLogP3 | None |
| XLogP3-AA | 3.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9283 |
| Human Intestinal Absorption | HIA+ | 0.9922 |
| Caco-2 Permeability | Caco2+ | 0.7011 |
| P-glycoprotein Substrate | Non-substrate | 0.6917 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7675 |
| Non-inhibitor | 0.7319 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8721 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5687 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8890 |
| CYP450 2D6 Substrate | Non-substrate | 0.8948 |
| CYP450 3A4 Substrate | Non-substrate | 0.5196 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7208 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9180 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9209 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9083 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9048 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5435 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8036 |
| Non-inhibitor | 0.8591 | |
| AMES Toxicity | Non AMES toxic | 0.7219 |
| Carcinogens | Carcinogens | 0.5669 |
| Fish Toxicity | High FHMT | 0.6471 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9631 |
| Honey Bee Toxicity | High HBT | 0.8637 |
| Biodegradation | Ready biodegradable | 0.9386 |
| Acute Oral Toxicity | III | 0.8713 |
| Carcinogenicity (Three-class) | Non-required | 0.5641 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5274 | LogS |
| Caco-2 Permeability | 1.1755 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5307 | LD50, mol/kg |
| Fish Toxicity | 1.0958 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0279 | 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 - Alpha,beta-unsaturated carboxylic ester - Enoate 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