3,3'-(4,4-Dimethyl-2,6-dioxocyclohexane-1,1-diyl)dipropanenitrile
TL;DR: 3,3'-(4,4-Dimethyl-2,6-dioxocyclohexane-1,1-diyl)dipropanenitrile (CAS 5117-68-0) is a chemical compound with molecular formula C14H18N2O2 and molecular weight 246.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[1-(2-cyanoethyl)-4,4-dimethyl-2,6-dioxocyclohexyl]propanenitrile
Also Known As: 3,3'-(4,4-Dimethyl-2,6-dioxo-1,1-cyclohexanediyl)dipropanenitrile, BIM-0004954.P001, 3-[1-(2-cyanoethyl)-4,4-dimethyl-2,6-dioxocyclohexyl]propanenitrile, J2.704.082I, 2,6-Dioxo-4,4-dimethylcyclohexane-1,1-dipropanenitrile
| Molecular Formula | C14H18N2O2 |
|---|---|
| Molecular Weight | 246.14 g/mol |
| LogP | 2.53856 |
| Topological Polar Surface Area | 81.72 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 246.13683 |
| Heavy Atoms | 18 |
| Complexity | 397.6908 |
Chemical Identifiers
| CAS Number | 5117-68-0 |
|---|---|
| SMILES | CC1(CC(=O)C(C(=O)C1)(CCC#N)CCC#N)C |
Product Overview
3,3'-(4,4-Dimethyl-2,6-dioxocyclohexane-1,1-diyl)dipropanenitrile (CAS 5117-68-0), with molecular formula C14H18N2O2 and molecular weight 246.14 g/mol. IUPAC: 3-[1-(2-cyanoethyl)-4,4-dimethyl-2,6-dioxocyclohexyl]propanenitrile.
Chemical Property Profile of 3,3'-(4,4-Dimethyl-2,6-dioxocyclohexane-1,1-diyl)dipropanenitrile
Property Insights of 3,3'-(4,4-Dimethyl-2,6-dioxocyclohexane-1,1-diyl)dipropanenitrile
The XLogP value of 2.53856 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,3'-(4,4-Dimethyl-2,6-dioxocyclohexane-1,1-diyl)dipropanenitrile. The TPSA of 81.72 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,3'-(4,4-Dimethyl-2,6-dioxocyclohexane-1,1-diyl)dipropanenitrile. Following Lipinski's Rule of Five, 3,3'-(4,4-Dimethyl-2,6-dioxocyclohexane-1,1-diyl)dipropanenitrile has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3,3'-(4,4-Dimethyl-2,6-dioxocyclohexane-1,1-diyl)dipropanenitrile?
The CAS number of 3,3'-(4,4-Dimethyl-2,6-dioxocyclohexane-1,1-diyl)dipropanenitrile is 5117-68-0.
What is the molecular formula of 3,3'-(4,4-Dimethyl-2,6-dioxocyclohexane-1,1-diyl)dipropanenitrile?
The molecular formula of 3,3'-(4,4-Dimethyl-2,6-dioxocyclohexane-1,1-diyl)dipropanenitrile is C14H18N2O2.
What is the molecular weight of 3,3'-(4,4-Dimethyl-2,6-dioxocyclohexane-1,1-diyl)dipropanenitrile?
The molecular weight of 3,3'-(4,4-Dimethyl-2,6-dioxocyclohexane-1,1-diyl)dipropanenitrile is 246.14 g/mol.
Where can I buy 3,3'-(4,4-Dimethyl-2,6-dioxocyclohexane-1,1-diyl)dipropanenitrile?
You can request a quote for 3,3'-(4,4-Dimethyl-2,6-dioxocyclohexane-1,1-diyl)dipropanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,3'-(4,4-Dimethyl-2,6-dioxocyclohexane-1,1-diyl)dipropanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3,3'-(4,4-Dimethyl-2,6-dioxocyclohexane-1,1-diyl)dipropanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.