METHYL 10-UNDECENOATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | METHYL 10-UNDECENOATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 111-81-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8138 |
| IUPAC Name | methyl undec-10-enoate |
| InChI | InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3 |
| InChI Key | KISVAASFGZJBCY-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)CCCCCCCCC=C |
| Molecular Formula | C12H22O2 |
| Wikipedia | methyl undecylenate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 198.306 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 10 |
| Complexity | 152.0 |
| 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 C A C A 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 I A A E A A A g A A B I A A Q A A A A A E g A A A A A G I y K C 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 | 198.162 |
| Exact Mass | 198.162 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9771 |
| Human Intestinal Absorption | HIA+ | 0.9561 |
| Caco-2 Permeability | Caco2+ | 0.7256 |
| P-glycoprotein Substrate | Non-substrate | 0.7200 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8253 |
| Non-inhibitor | 0.7108 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8331 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5571 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8200 |
| CYP450 2D6 Substrate | Non-substrate | 0.8861 |
| CYP450 3A4 Substrate | Non-substrate | 0.6453 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6306 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9382 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9651 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9315 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9570 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9120 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8122 |
| Non-inhibitor | 0.9397 | |
| AMES Toxicity | Non AMES toxic | 0.9259 |
| Carcinogens | Non-carcinogens | 0.5942 |
| Fish Toxicity | High FHMT | 0.9792 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9626 |
| Honey Bee Toxicity | High HBT | 0.7945 |
| Biodegradation | Ready biodegradable | 0.6321 |
| Acute Oral Toxicity | III | 0.6368 |
| Carcinogenicity (Three-class) | Non-required | 0.7214 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6395 | LogS |
| Caco-2 Permeability | 1.1341 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4620 | LD50, mol/kg |
| Fish Toxicity | 0.2426 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6211 | 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 methyl esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid methyl ester - Methyl 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 methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. |
From ClassyFire