(2E),4-Dimethylpent-2-enoic acid
Relevant Data
Food Additives Approved by WHO:
General Information
| Chemical name | (2E),4-Dimethylpent-2-enoic acid |
| CAS number | 21016-46-6 |
| COE number | 744 |
| JECFA number | 1211 |
| Flavouring type | substances |
| FL No. | 08.044 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 92%; secondary component 5-7% 4-methyl-2-methylenevaleric acid. |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5362565 |
| IUPAC Name | (E)-2,4-dimethylpent-2-enoic acid |
| InChI | InChI=1S/C7H12O2/c1-5(2)4-6(3)7(8)9/h4-5H,1-3H3,(H,8,9)/b6-4+ |
| InChI Key | DMHLGGQHOSTMJG-GQCTYLIASA-N |
| Canonical SMILES | CC(C)C=C(C)C(=O)O |
| Molecular Formula | C7H12O2 |
| Wikipedia | (2E)-2,4-dimethyl-2-pentenoic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 128.171 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 134.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 D Q C A g A A C C A A A A g C I A i D S C A A A A A A g A A A A C A E A A E g A B A A A A Q A A U A A A A A A I E 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 | 37.3 |
| Monoisotopic Mass | 128.084 |
| Exact Mass | 128.084 |
| XLogP3 | None |
| XLogP3-AA | 1.7 |
| 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 | 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+ | 0.8577 |
| Human Intestinal Absorption | HIA+ | 0.9891 |
| Caco-2 Permeability | Caco2+ | 0.6191 |
| P-glycoprotein Substrate | Non-substrate | 0.7670 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9246 |
| Non-inhibitor | 0.9742 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9470 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6301 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8123 |
| CYP450 2D6 Substrate | Non-substrate | 0.9216 |
| CYP450 3A4 Substrate | Non-substrate | 0.6106 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9700 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8736 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9498 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9602 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9478 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9298 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9729 |
| Non-inhibitor | 0.9769 | |
| AMES Toxicity | Non AMES toxic | 0.9533 |
| Carcinogens | Carcinogens | 0.7035 |
| Fish Toxicity | High FHMT | 0.6976 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6172 |
| Honey Bee Toxicity | High HBT | 0.8901 |
| Biodegradation | Ready biodegradable | 0.8275 |
| Acute Oral Toxicity | III | 0.8359 |
| Carcinogenicity (Three-class) | Non-required | 0.6938 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2432 | LogS |
| Caco-2 Permeability | 1.4511 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6754 | LD50, mol/kg |
| Fish Toxicity | 1.7653 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1699 | 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 | Branched fatty acids |
| Direct Parent | Methyl-branched fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Methyl-branched fatty acid - Unsaturated 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 methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. |
From ClassyFire