Propyl deca-2,4-dienoate
Relevant Data
Food Additives Approved by WHO:
General Information
| Chemical name | Propyl deca-2,4-dienoate |
| CAS number | 28316-62-3 |
| COE number | 10889 |
| Flavouring type | substances |
| FL No. | 09.287 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5362592 |
| IUPAC Name | propyl (2E,4E)-deca-2,4-dienoate |
| InChI | InChI=1S/C13H22O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h8-11H,3-7,12H2,1-2H3/b9-8+,11-10+ |
| InChI Key | RKDOXCGYGLYOBV-BNFZFUHLSA-N |
| Canonical SMILES | CCCCCC=CC=CC(=O)OCCC |
| Molecular Formula | C13H22O2 |
| Wikipedia | (2E,4E)-propyl 2,4-decadienoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 210.317 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 9 |
| Complexity | 205.0 |
| 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 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 C A A A A E g I B A I A I Q A C E A A A g A A I o Y 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 = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 210.162 |
| Exact Mass | 210.162 |
| XLogP3 | None |
| XLogP3-AA | 4.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9894 |
| Human Intestinal Absorption | HIA+ | 0.9966 |
| Caco-2 Permeability | Caco2+ | 0.8011 |
| P-glycoprotein Substrate | Non-substrate | 0.6574 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8874 |
| Non-inhibitor | 0.9184 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8871 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4264 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8420 |
| CYP450 2D6 Substrate | Non-substrate | 0.8910 |
| CYP450 3A4 Substrate | Non-substrate | 0.6065 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6028 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9416 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9238 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9132 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9452 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7357 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9372 |
| Non-inhibitor | 0.8852 | |
| AMES Toxicity | Non AMES toxic | 0.8669 |
| Carcinogens | Carcinogens | 0.5762 |
| Fish Toxicity | High FHMT | 0.8712 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9638 |
| Honey Bee Toxicity | High HBT | 0.7815 |
| Biodegradation | Ready biodegradable | 0.9176 |
| Acute Oral Toxicity | III | 0.9179 |
| Carcinogenicity (Three-class) | Non-required | 0.5947 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1552 | LogS |
| Caco-2 Permeability | 1.3629 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7530 | LD50, mol/kg |
| Fish Toxicity | 0.8243 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3174 | 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