Methyl deca-4,8-dienoate
General Information
Chemical name | Methyl deca-4,8-dienoate |
CAS number | 1191-03-3 |
COE number | 10782 |
Flavouring type | substances |
FL No. | 09.640 |
Mixture | No |
Purity of the named substance at least 95% unless otherwise specified | |
Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF2D Structure | |
CID | 53426062 |
IUPAC Name | methyl deca-4,8-dienoate |
InChI | InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,7-8H,5-6,9-10H2,1-2H3 |
InChI Key | ZYNYTTXGMNCKDP-UHFFFAOYSA-N |
Canonical SMILES | CC=CCCC=CCCC(=O)OC |
Molecular Formula | C11H18O2 |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 182.263 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 7 |
Complexity | 181.0 |
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 A A A Q A A A A A E g A A I A A 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 A = = |
Topological Polar Surface Area | 26.3 |
Monoisotopic Mass | 182.131 |
Exact Mass | 182.131 |
XLogP3 | None |
XLogP3-AA | 2.6 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 13 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 0 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 2 |
Isotope Atom Count | 0 |
Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
Model | Result | Probability |
---|---|---|
Absorption | ||
Blood-Brain Barrier | BBB+ | 0.9818 |
Human Intestinal Absorption | HIA+ | 0.9759 |
Caco-2 Permeability | Caco2+ | 0.7680 |
P-glycoprotein Substrate | Non-substrate | 0.7262 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.8881 |
Non-inhibitor | 0.7006 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.8570 |
Distribution | ||
Subcellular localization | Plasma membrane | 0.4423 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8226 |
CYP450 2D6 Substrate | Non-substrate | 0.8915 |
CYP450 3A4 Substrate | Non-substrate | 0.6107 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.7082 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.9573 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9650 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.9658 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9803 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8941 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8532 |
Non-inhibitor | 0.9306 | |
AMES Toxicity | Non AMES toxic | 0.8663 |
Carcinogens | Non-carcinogens | 0.5555 |
Fish Toxicity | High FHMT | 0.9142 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.9913 |
Honey Bee Toxicity | High HBT | 0.8113 |
Biodegradation | Ready biodegradable | 0.6321 |
Acute Oral Toxicity | III | 0.8749 |
Carcinogenicity (Three-class) | Non-required | 0.7668 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -3.4717 | LogS |
Caco-2 Permeability | 1.1575 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 1.7888 | LD50, mol/kg |
Fish Toxicity | 0.5997 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 0.9772 | 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