Ethyl 3-cyano-3-methylhexanoate
TL;DR: Ethyl 3-cyano-3-methylhexanoate (CAS 914221-12-8) is a chemical compound with molecular formula C10H17NO2 and molecular weight 183.12593 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ethyl 3-cyano-3-methylhexanoate
Also Known As: ethyl 3-cyano-3-methylhexanoate, Ethyl 2-cyano-3-methylhexanoate, Hexanoic acid, 3-cyano-3-methyl-, ethyl ester, 3-CYANO-3,5-DIMETHYLHEXANOIC ACID ETHYL ESTER, VVN74B4XVV
Technical Specifications
| Molecular Formula | C10H17NO2 |
| Molecular Weight | 183.12593 g/mol |
| XLogP | 1.9 |
| Topological Polar Surface Area (TPSA) | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 183.12593 Da |
| Heavy Atoms | 13 |
| Complexity | 216.0 |
| SMILES | CCCC(C)(CC(=O)OCC)C#N |
| InChIKey | UTOAELRMKPMVLE-UHFFFAOYSA-N |
Chemical Property Profile of Ethyl 3-cyano-3-methylhexanoate
Property Insights of Ethyl 3-cyano-3-methylhexanoate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 3-cyano-3-methylhexanoate. With a topological polar surface area (TPSA) of 50.1 Ų, Ethyl 3-cyano-3-methylhexanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 3-cyano-3-methylhexanoate 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
What is the CAS number of Ethyl 3-cyano-3-methylhexanoate?
The CAS number of Ethyl 3-cyano-3-methylhexanoate is 914221-12-8.
What is the molecular formula of Ethyl 3-cyano-3-methylhexanoate?
The molecular formula of Ethyl 3-cyano-3-methylhexanoate is C10H17NO2.
What is the molecular weight of Ethyl 3-cyano-3-methylhexanoate?
The molecular weight of Ethyl 3-cyano-3-methylhexanoate is 183.12593 g/mol.
Where can I buy Ethyl 3-cyano-3-methylhexanoate?
You can request a quote for Ethyl 3-cyano-3-methylhexanoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Ethyl 3-cyano-3-methylhexanoate?
Yes, CoreyChem provides custom synthesis services for Ethyl 3-cyano-3-methylhexanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.