2-(2-Cyanoethyl)-5,5-dimethyl-1,3-cyclohexanedione
TL;DR: 2-(2-Cyanoethyl)-5,5-dimethyl-1,3-cyclohexanedione (CAS 56576-00-2) is a chemical compound with molecular formula C11H15NO2 and molecular weight 193.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(4,4-dimethyl-2,6-dioxocyclohexyl)propanenitrile
Also Known As: 3-(4,4-dimethyl-2,6-dioxocyclohexyl)propanenitrile, 3-(4,4-dimethyl-2,6-dioxo-cyclohexyl)-propionitrile, 2-(2-CYANOETHYL)-5,5-DIMETHYL-1,3-CYCLOHEXANEDIONE, 3-(4,4-dimethyl-2,6-dioxo-cyclohexyl)propanenitrile, 665-957-4
| Molecular Formula | C11H15NO2 |
|---|---|
| Molecular Weight | 193.11 g/mol |
| LogP | 1.86458 |
| Topological Polar Surface Area | 57.93 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 193.11028 |
| Heavy Atoms | 14 |
| Complexity | 278.89963 |
Chemical Identifiers
| CAS Number | 56576-00-2 |
|---|---|
| SMILES | CC1(CC(=O)C(C(=O)C1)CCC#N)C |
Product Overview
2-(2-Cyanoethyl)-5,5-dimethyl-1,3-cyclohexanedione (CAS 56576-00-2), with molecular formula C11H15NO2 and molecular weight 193.11 g/mol. IUPAC: 3-(4,4-dimethyl-2,6-dioxocyclohexyl)propanenitrile.
Chemical Property Profile of 2-(2-Cyanoethyl)-5,5-dimethyl-1,3-cyclohexanedione
Property Insights of 2-(2-Cyanoethyl)-5,5-dimethyl-1,3-cyclohexanedione
The XLogP value of 1.86458 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(2-Cyanoethyl)-5,5-dimethyl-1,3-cyclohexanedione. With a topological polar surface area (TPSA) of 57.93 Ų, 2-(2-Cyanoethyl)-5,5-dimethyl-1,3-cyclohexanedione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(2-Cyanoethyl)-5,5-dimethyl-1,3-cyclohexanedione has 0 hydrogen bond donor(s) and 3 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 2-(2-Cyanoethyl)-5,5-dimethyl-1,3-cyclohexanedione?
The CAS number of 2-(2-Cyanoethyl)-5,5-dimethyl-1,3-cyclohexanedione is 56576-00-2.
What is the molecular formula of 2-(2-Cyanoethyl)-5,5-dimethyl-1,3-cyclohexanedione?
The molecular formula of 2-(2-Cyanoethyl)-5,5-dimethyl-1,3-cyclohexanedione is C11H15NO2.
What is the molecular weight of 2-(2-Cyanoethyl)-5,5-dimethyl-1,3-cyclohexanedione?
The molecular weight of 2-(2-Cyanoethyl)-5,5-dimethyl-1,3-cyclohexanedione is 193.11 g/mol.
Where can I buy 2-(2-Cyanoethyl)-5,5-dimethyl-1,3-cyclohexanedione?
You can request a quote for 2-(2-Cyanoethyl)-5,5-dimethyl-1,3-cyclohexanedione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(2-Cyanoethyl)-5,5-dimethyl-1,3-cyclohexanedione?
Yes, KEHONG BIO provides custom synthesis services for 2-(2-Cyanoethyl)-5,5-dimethyl-1,3-cyclohexanedione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.