3-METHYLCROTONIC ACID
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-METHYLCROTONIC ACID |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 541-47-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10931 |
| IUPAC Name | 3-methylbut-2-enoic acid |
| InChI | InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7) |
| InChI Key | YYPNJNDODFVZLE-UHFFFAOYSA-N |
| Canonical SMILES | CC(=CC(=O)O)C |
| Molecular Formula | C5H8O2 |
| Wikipedia | 3-methyl crotonic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 100.117 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 98.6 |
| 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 A 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 A A A A A C A A A A E A A B A A A A Q A A E A A A A A A A E 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 = = |
| Topological Polar Surface Area | 37.3 |
| Monoisotopic Mass | 100.052 |
| Exact Mass | 100.052 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8713 |
| Human Intestinal Absorption | HIA+ | 0.9900 |
| Caco-2 Permeability | Caco2+ | 0.6133 |
| P-glycoprotein Substrate | Non-substrate | 0.7629 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9421 |
| Non-inhibitor | 0.9872 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9416 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6528 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8216 |
| CYP450 2D6 Substrate | Non-substrate | 0.9371 |
| CYP450 3A4 Substrate | Non-substrate | 0.6499 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9653 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8779 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9462 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9609 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9595 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9422 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9750 |
| Non-inhibitor | 0.9788 | |
| AMES Toxicity | Non AMES toxic | 0.9675 |
| Carcinogens | Carcinogens | 0.6676 |
| Fish Toxicity | High FHMT | 0.6955 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8105 |
| Honey Bee Toxicity | High HBT | 0.8687 |
| Biodegradation | Ready biodegradable | 0.9102 |
| Acute Oral Toxicity | III | 0.8267 |
| Carcinogenicity (Three-class) | Non-required | 0.7297 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8387 | LogS |
| Caco-2 Permeability | 1.3960 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4803 | LD50, mol/kg |
| Fish Toxicity | 2.0433 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6514 | 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