Ethyl 2-cyano-2-ethyl-3-methyl-3-hexenoate
TL;DR: Ethyl 2-cyano-2-ethyl-3-methyl-3-hexenoate (CAS 85392-13-8) is a chemical compound with molecular formula C12H19NO2 and molecular weight 209.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-cyano-2-ethyl-3-methylhex-3-enoate
Also Known As: Ethyl 2-cyano-2-ethyl-3-methylhex-3-enoate, Ethyl 2-cyano-2-ethyl-3-methyl-3-hexenoate, 3-Hexenoicacid, 2-cyano-2-ethyl-3-methyl-, ethyl ester
| Molecular Formula | C12H19NO2 |
|---|---|
| Molecular Weight | 209.14 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 209.14159 |
| Heavy Atoms | 15 |
| Complexity | 298.0 |
Chemical Identifiers
| CAS Number | 85392-13-8 |
|---|---|
| SMILES | CCC=C(C)C(CC)(C#N)C(=O)OCC |
| InChIKey | WGRSGSSXYRCXSF-UHFFFAOYSA-N |
Product Overview
Ethyl 2-cyano-2-ethyl-3-methyl-3-hexenoate (CAS 85392-13-8), with molecular formula C12H19NO2 and molecular weight 209.14 g/mol. IUPAC: ethyl 2-cyano-2-ethyl-3-methylhex-3-enoate.
Chemical Property Profile of Ethyl 2-cyano-2-ethyl-3-methyl-3-hexenoate
Property Insights of Ethyl 2-cyano-2-ethyl-3-methyl-3-hexenoate
The XLogP value of 3.2 indicates that Ethyl 2-cyano-2-ethyl-3-methyl-3-hexenoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.1 Ų, Ethyl 2-cyano-2-ethyl-3-methyl-3-hexenoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 2-cyano-2-ethyl-3-methyl-3-hexenoate 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 Ethyl 2-cyano-2-ethyl-3-methyl-3-hexenoate?
The CAS number of Ethyl 2-cyano-2-ethyl-3-methyl-3-hexenoate is 85392-13-8.
What is the molecular formula of Ethyl 2-cyano-2-ethyl-3-methyl-3-hexenoate?
The molecular formula of Ethyl 2-cyano-2-ethyl-3-methyl-3-hexenoate is C12H19NO2.
What is the molecular weight of Ethyl 2-cyano-2-ethyl-3-methyl-3-hexenoate?
The molecular weight of Ethyl 2-cyano-2-ethyl-3-methyl-3-hexenoate is 209.14 g/mol.
Where can I buy Ethyl 2-cyano-2-ethyl-3-methyl-3-hexenoate?
You can request a quote for Ethyl 2-cyano-2-ethyl-3-methyl-3-hexenoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-cyano-2-ethyl-3-methyl-3-hexenoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-cyano-2-ethyl-3-methyl-3-hexenoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.