6-[5(6)-DECENOYLOXY]DECANOIC ACID
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 6-[5(6)-DECENOYLOXY]DECANOIC ACID |
| FEMA Number | 4442 |
| CAS Reg.No.(or other ID) | 85392-06-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6441974 |
| IUPAC Name | 6-[(E)-dec-6-enoyl]oxydecanoic acid |
| InChI | InChI=1S/C20H36O4/c1-3-5-7-8-9-10-11-17-20(23)24-18(14-6-4-2)15-12-13-16-19(21)22/h7-8,18H,3-6,9-17H2,1-2H3,(H,21,22)/b8-7+ |
| InChI Key | BAGORNXZZUTBGV-BQYQJAHWSA-N |
| Canonical SMILES | CCCCC(CCCCC(=O)O)OC(=O)CCCCC=CCCC |
| Molecular Formula | C20H36O4 |
| Wikipedia | (6E)-6-(6-decenoyloxy)decenoic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 340.504 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 17 |
| Complexity | 350.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 O 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 C B S g g A I C C A A A B g C I A C D S C A A A A A A g A A A I C A E A A A g A A B I A A Q A C Q A A E g A A I A A O 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 | 63.6 |
| Monoisotopic Mass | 340.261 |
| Exact Mass | 340.261 |
| XLogP3 | None |
| XLogP3-AA | 5.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9214 |
| Human Intestinal Absorption | HIA+ | 0.9678 |
| Caco-2 Permeability | Caco2+ | 0.6373 |
| P-glycoprotein Substrate | Substrate | 0.5164 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8463 |
| Non-inhibitor | 0.6197 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9344 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8320 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8197 |
| CYP450 2D6 Substrate | Non-substrate | 0.8990 |
| CYP450 3A4 Substrate | Non-substrate | 0.5901 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6862 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8927 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9384 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9061 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8426 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9155 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9319 |
| Non-inhibitor | 0.9058 | |
| AMES Toxicity | Non AMES toxic | 0.9128 |
| Carcinogens | Non-carcinogens | 0.7331 |
| Fish Toxicity | High FHMT | 0.9861 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9995 |
| Honey Bee Toxicity | High HBT | 0.7635 |
| Biodegradation | Ready biodegradable | 0.8929 |
| Acute Oral Toxicity | III | 0.5901 |
| Carcinogenicity (Three-class) | Non-required | 0.7683 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2867 | LogS |
| Caco-2 Permeability | 0.6430 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9823 | LD50, mol/kg |
| Fish Toxicity | 0.9254 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9679 | 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 | Not available |
| Direct Parent | Medium-chain fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Medium-chain fatty acid - Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - 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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
From ClassyFire