3,5-UNDECADIEN-2-ONE
General Information
| Chemical Names: | 3,5-UNDECADIEN-2-ONE |
| CAS number: | 68973-20-6 |
| JECFA number: | 2219 |
| FEMA number: | 4746 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2016 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 82 |
| Specs Code: | N |
| Report: | TRS 1000-JECFA 82/105 |
| Specification: | FAO JECFA Monographs 19/136 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6427130 |
| IUPAC Name | (3E,5E)-undeca-3,5-dien-2-one |
| InChI | InChI=1S/C11H18O/c1-3-4-5-6-7-8-9-10-11(2)12/h7-10H,3-6H2,1-2H3/b8-7+,10-9+ |
| InChI Key | RCFOEQFXUGQOMT-XBLVEGMJSA-N |
| Canonical SMILES | CCCCCC=CC=CC(=O)C |
| Molecular Formula | C11H18O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 166.264 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| Complexity | 166.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 A A A A A A A A G g A A A A A A C A S A g A A C A A A A A A C I A K B S A A A A A A A g A A A I C A A A A E g I A A I A A Q A A A A A A g A A I g 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 | 17.1 |
| Monoisotopic Mass | 166.136 |
| Exact Mass | 166.136 |
| XLogP3 | None |
| XLogP3-AA | 3.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9901 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8776 |
| P-glycoprotein Substrate | Non-substrate | 0.6116 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8076 |
| Non-inhibitor | 0.6308 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8877 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.3533 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8201 |
| CYP450 2D6 Substrate | Non-substrate | 0.8446 |
| CYP450 3A4 Substrate | Non-substrate | 0.6524 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7224 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9359 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9451 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9359 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9858 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6726 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8476 |
| Non-inhibitor | 0.8521 | |
| AMES Toxicity | Non AMES toxic | 0.9508 |
| Carcinogens | Carcinogens | 0.6283 |
| Fish Toxicity | High FHMT | 0.8632 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9809 |
| Honey Bee Toxicity | High HBT | 0.7764 |
| Biodegradation | Ready biodegradable | 0.8031 |
| Acute Oral Toxicity | III | 0.6650 |
| Carcinogenicity (Three-class) | Non-required | 0.6448 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6237 | LogS |
| Caco-2 Permeability | 1.5545 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6980 | LD50, mol/kg |
| Fish Toxicity | 1.0443 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1084 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones |
| Direct Parent | Enones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Enone - Acryloyl-group - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'. |
From ClassyFire