Ethyl 2-cyano-3-methylhept-4-ynoate
TL;DR: Ethyl 2-cyano-3-methylhept-4-ynoate (CAS 61791-94-4) 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.
ethyl 2-cyano-3-methylhept-4-ynoate
Also Known As: Ethyl 2-cyano-3-methylhept-4-ynoate, 2-Cyano-3-methyl-4-heptynoic acid ethyl ester, 2-cyano-3-methyl-hept-4-ynoic acid ethyl ester, 4-Heptynoic acid,2-cyano-3-methyl-, ethyl ester, 4-Hetynoic acid, 2-cyano-3-methyl-, ethyl ester
| Molecular Formula | C11H15NO2 |
|---|---|
| Molecular Weight | 193.11 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 193.11028 |
| Heavy Atoms | 14 |
| Complexity | 299.0 |
Chemical Identifiers
| CAS Number | 61791-94-4 |
|---|---|
| SMILES | CCC#CC(C)C(C#N)C(=O)OCC |
| InChIKey | XIYQGENNNXSWPM-UHFFFAOYSA-N |
Product Overview
Ethyl 2-cyano-3-methylhept-4-ynoate (CAS 61791-94-4), with molecular formula C11H15NO2 and molecular weight 193.11 g/mol. IUPAC: ethyl 2-cyano-3-methylhept-4-ynoate.
Chemical Property Profile of Ethyl 2-cyano-3-methylhept-4-ynoate
Property Insights of Ethyl 2-cyano-3-methylhept-4-ynoate
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-cyano-3-methylhept-4-ynoate. With a topological polar surface area (TPSA) of 50.1 Ų, Ethyl 2-cyano-3-methylhept-4-ynoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 2-cyano-3-methylhept-4-ynoate 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-3-methylhept-4-ynoate?
The CAS number of Ethyl 2-cyano-3-methylhept-4-ynoate is 61791-94-4.
What is the molecular formula of Ethyl 2-cyano-3-methylhept-4-ynoate?
The molecular formula of Ethyl 2-cyano-3-methylhept-4-ynoate is C11H15NO2.
What is the molecular weight of Ethyl 2-cyano-3-methylhept-4-ynoate?
The molecular weight of Ethyl 2-cyano-3-methylhept-4-ynoate is 193.11 g/mol.
Where can I buy Ethyl 2-cyano-3-methylhept-4-ynoate?
You can request a quote for Ethyl 2-cyano-3-methylhept-4-ynoate 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-3-methylhept-4-ynoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-cyano-3-methylhept-4-ynoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.