ISOBUTYL 10-UNDECENOATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | ISOBUTYL 10-UNDECENOATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 5421-27-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 79457 |
| IUPAC Name | 2-methylpropyl undec-10-enoate |
| InChI | InChI=1S/C15H28O2/c1-4-5-6-7-8-9-10-11-12-15(16)17-13-14(2)3/h4,14H,1,5-13H2,2-3H3 |
| InChI Key | YXJSBTYPYXKWDB-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)COC(=O)CCCCCCCCC=C |
| Molecular Formula | C15H28O2 |
| Wikipedia | isobutyl 10-undecenoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 240.387 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 12 |
| Complexity | 197.0 |
| 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 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 I A A E A A A g A A B I A A Q A C 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 | 240.209 |
| Exact Mass | 240.209 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9744 |
| Human Intestinal Absorption | HIA+ | 0.9895 |
| Caco-2 Permeability | Caco2+ | 0.7088 |
| P-glycoprotein Substrate | Non-substrate | 0.7349 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8327 |
| Non-inhibitor | 0.7808 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8685 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5192 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8596 |
| CYP450 2D6 Substrate | Non-substrate | 0.8888 |
| CYP450 3A4 Substrate | Non-substrate | 0.5936 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6938 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9130 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9522 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9063 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9371 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8542 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9027 |
| Non-inhibitor | 0.9497 | |
| AMES Toxicity | Non AMES toxic | 0.9295 |
| Carcinogens | Carcinogens | 0.5585 |
| Fish Toxicity | High FHMT | 0.9891 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9938 |
| Honey Bee Toxicity | High HBT | 0.8013 |
| Biodegradation | Ready biodegradable | 0.7841 |
| Acute Oral Toxicity | III | 0.4897 |
| Carcinogenicity (Three-class) | Non-required | 0.4958 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9540 | LogS |
| Caco-2 Permeability | 1.3468 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7543 | LD50, mol/kg |
| Fish Toxicity | 0.0006 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1685 | 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