2,6-NONADIENAL DIETHYL ACETAL
General Information
| Mainterm | 2,6-NONADIENAL DIETHYL ACETAL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 106950-34-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6437114 |
| IUPAC Name | (2E,6E)-1,1-diethoxynona-2,6-diene |
| InChI | InChI=1S/C13H24O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h7-8,11-13H,4-6,9-10H2,1-3H3/b8-7+,12-11+ |
| InChI Key | GCIRJCKOUVCUBZ-NJHWEWLZSA-N |
| Canonical SMILES | CCC=CCCC=CC(OCC)OCC |
| Molecular Formula | C13H24O2 |
| Wikipedia | (2E,6Z)-1,1-diethoxy-2,6-nonadiene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 212.333 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 9 |
| Complexity | 167.0 |
| 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 w g A M C C A A A B A C A A C B C A A A A A A A g A A A I C A A A A A g Q B A A A I Q A i E A A A g A A M I 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 | 18.5 |
| Monoisotopic Mass | 212.178 |
| Exact Mass | 212.178 |
| XLogP3 | None |
| XLogP3-AA | 3.3 |
| 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+ | 0.9546 |
| Human Intestinal Absorption | HIA+ | 0.9880 |
| Caco-2 Permeability | Caco2+ | 0.7101 |
| P-glycoprotein Substrate | Non-substrate | 0.7342 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8389 |
| Non-inhibitor | 0.5460 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8703 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4005 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8579 |
| CYP450 2D6 Substrate | Non-substrate | 0.8779 |
| CYP450 3A4 Substrate | Non-substrate | 0.6476 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7637 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9275 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9122 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9169 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9678 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5991 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7581 |
| Non-inhibitor | 0.8947 | |
| AMES Toxicity | Non AMES toxic | 0.7076 |
| Carcinogens | Carcinogens | 0.6707 |
| Fish Toxicity | High FHMT | 0.7547 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8953 |
| Honey Bee Toxicity | High HBT | 0.8439 |
| Biodegradation | Not ready biodegradable | 0.6309 |
| Acute Oral Toxicity | III | 0.9240 |
| Carcinogenicity (Three-class) | Non-required | 0.5715 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3468 | LogS |
| Caco-2 Permeability | 1.1508 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6561 | LD50, mol/kg |
| Fish Toxicity | 1.3808 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3039 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acetals |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acetal - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acetals. These are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. |
From ClassyFire