Ethyl 2-cyano-3-methyl-2-pentenoate
TL;DR: Ethyl 2-cyano-3-methyl-2-pentenoate (CAS 759-51-3) is a chemical compound with molecular formula C9H13NO2 and molecular weight 167.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-cyano-3-methylpent-2-enoate
Also Known As: ethyl 2-cyano-3-methylpent-2-enoate, ETHYL 2-CYANO-3-METHYL-2-PENTENOATE, ethyl (E)-2-cyano-3-methylpent-2-enoate, Ethyl 2-cyano-3-methylpent-2-ene-1-oate, (E/Z)-2-Cyano-3-methyl-2-pentenoic Acid Ethyl Ester
| Molecular Formula | C9H13NO2 |
|---|---|
| Molecular Weight | 167.09 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 | 167.09464 |
| Heavy Atoms | 12 |
| Complexity | 244.0 |
Chemical Identifiers
| CAS Number | 759-51-3 |
|---|---|
| SMILES | CCC(=C(C#N)C(=O)OCC)C |
| InChIKey | WBPLDHMXQALQAT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 2-cyano-3-methyl-2-pentenoate (CAS 759-51-3), with molecular formula C9H13NO2 and molecular weight 167.09 g/mol. IUPAC: ethyl 2-cyano-3-methylpent-2-enoate.
Chemical Property Profile of Ethyl 2-cyano-3-methyl-2-pentenoate
Property Insights of Ethyl 2-cyano-3-methyl-2-pentenoate
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-cyano-3-methyl-2-pentenoate. With a topological polar surface area (TPSA) of 50.1 Ų, Ethyl 2-cyano-3-methyl-2-pentenoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 2-cyano-3-methyl-2-pentenoate 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-methyl-2-pentenoate?
The CAS number of Ethyl 2-cyano-3-methyl-2-pentenoate is 759-51-3.
What is the molecular formula of Ethyl 2-cyano-3-methyl-2-pentenoate?
The molecular formula of Ethyl 2-cyano-3-methyl-2-pentenoate is C9H13NO2.
What is the molecular weight of Ethyl 2-cyano-3-methyl-2-pentenoate?
The molecular weight of Ethyl 2-cyano-3-methyl-2-pentenoate is 167.09 g/mol.
Where can I buy Ethyl 2-cyano-3-methyl-2-pentenoate?
You can request a quote for Ethyl 2-cyano-3-methyl-2-pentenoate 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-methyl-2-pentenoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-cyano-3-methyl-2-pentenoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.