METHYL CIS-5-OCTENOATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | METHYL CIS-5-OCTENOATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 41654-15-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6914062 |
| IUPAC Name | methyl (Z)-oct-5-enoate |
| InChI | InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h4-5H,3,6-8H2,1-2H3/b5-4- |
| InChI Key | TUHAYWWWVLJJJM-PLNGDYQASA-N |
| Canonical SMILES | CCC=CCCCC(=O)OC |
| Molecular Formula | C9H16O2 |
| Wikipedia | (5Z)-methyl 5-octenoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 156.225 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 128.0 |
| 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 C A E A A A g A A B I A A Q A A A A A E g A A I A A K I 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 | 156.115 |
| Exact Mass | 156.115 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9780 |
| Human Intestinal Absorption | HIA+ | 0.9904 |
| Caco-2 Permeability | Caco2+ | 0.7822 |
| P-glycoprotein Substrate | Non-substrate | 0.6904 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8669 |
| Non-inhibitor | 0.7569 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8832 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5877 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8437 |
| CYP450 2D6 Substrate | Non-substrate | 0.8946 |
| CYP450 3A4 Substrate | Non-substrate | 0.6235 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5574 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9432 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9519 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9521 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9738 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8346 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8742 |
| Non-inhibitor | 0.9112 | |
| AMES Toxicity | Non AMES toxic | 0.8828 |
| Carcinogens | Carcinogens | 0.5067 |
| Fish Toxicity | High FHMT | 0.9250 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9906 |
| Honey Bee Toxicity | High HBT | 0.8144 |
| Biodegradation | Ready biodegradable | 0.7277 |
| Acute Oral Toxicity | III | 0.7281 |
| Carcinogenicity (Three-class) | Non-required | 0.7586 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4604 | LogS |
| Caco-2 Permeability | 1.1601 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6333 | LD50, mol/kg |
| Fish Toxicity | 0.7919 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8950 | 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