2-Cyano-3-methyl-but-2-enoic acid ethyl ester
TL;DR: 2-Cyano-3-methyl-but-2-enoic acid ethyl ester (CAS 759-58-0) is a chemical compound with molecular formula CCOC(=O)C(=C(C)C)C#N and molecular weight 153.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-cyano-3-methylbut-2-enoate
Also Known As: ethyl 2-cyano-3-methylbut-2-enoate, Ethyl 2-cyano-3-methylcrotonate, Ethyl 2-cyano-3-methyl-2-butenoate, Ethyl isopropylidene(cyano)acetate, Crotonic acid, ethyl ester
| Molecular Formula | CCOC(=O)C(=C(C)C)C#N |
|---|---|
| Molecular Weight | 153.08 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 153.07898 |
| Heavy Atoms | 11 |
| Complexity | 228.0 |
Chemical Identifiers
| CAS Number | 759-58-0 |
|---|---|
| SMILES | CCOC(=O)C(=C(C)C)C#N |
| InChIKey | PZMDAADKKAXROL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Cyano-3-methyl-but-2-enoic acid ethyl ester (CAS 759-58-0), with molecular formula CCOC(=O)C(=C(C)C)C#N and molecular weight 153.08 g/mol. IUPAC: ethyl 2-cyano-3-methylbut-2-enoate.
Chemical Property Profile of 2-Cyano-3-methyl-but-2-enoic acid ethyl ester
Property Insights of 2-Cyano-3-methyl-but-2-enoic acid ethyl ester
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Cyano-3-methyl-but-2-enoic acid ethyl ester. With a topological polar surface area (TPSA) of 50.1 Ų, 2-Cyano-3-methyl-but-2-enoic acid ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Cyano-3-methyl-but-2-enoic acid ethyl ester 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-Cyano-3-methyl-but-2-enoic acid ethyl ester?
The CAS number of 2-Cyano-3-methyl-but-2-enoic acid ethyl ester is 759-58-0.
What is the molecular formula of 2-Cyano-3-methyl-but-2-enoic acid ethyl ester?
The molecular formula of 2-Cyano-3-methyl-but-2-enoic acid ethyl ester is CCOC(=O)C(=C(C)C)C#N.
What is the molecular weight of 2-Cyano-3-methyl-but-2-enoic acid ethyl ester?
The molecular weight of 2-Cyano-3-methyl-but-2-enoic acid ethyl ester is 153.08 g/mol.
Where can I buy 2-Cyano-3-methyl-but-2-enoic acid ethyl ester?
You can request a quote for 2-Cyano-3-methyl-but-2-enoic acid ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Cyano-3-methyl-but-2-enoic acid ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 2-Cyano-3-methyl-but-2-enoic acid ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.