Octan-2-yl cyanoacetate
TL;DR: Octan-2-yl cyanoacetate (CAS 52688-08-1) is a chemical compound with molecular formula C11H19NO2 and molecular weight 197.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
octan-2-yl 2-cyanoacetate
Also Known As: octan-2-yl 2-cyanoacetate, 2-Octyl cyanoacetate, Cyanoacetic acid 1-methylheptyl ester, Octan-2-yl cyanoacetate, sec-Octyl cyanoacetate
| Molecular Formula | C11H19NO2 |
|---|---|
| Molecular Weight | 197.14 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 8 |
| Exact Mass | 197.14159 |
| Heavy Atoms | 14 |
| Complexity | 205.0 |
Chemical Identifiers
| CAS Number | 52688-08-1 |
|---|---|
| SMILES | CCCCCCC(C)OC(=O)CC#N |
| InChIKey | UHQCFCZBVFECRZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Octan-2-yl cyanoacetate (CAS 52688-08-1), with molecular formula C11H19NO2 and molecular weight 197.14 g/mol. IUPAC: octan-2-yl 2-cyanoacetate.
Chemical Property Profile of Octan-2-yl cyanoacetate
Property Insights of Octan-2-yl cyanoacetate
The XLogP value of 3.3 indicates that Octan-2-yl cyanoacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.1 Ų, Octan-2-yl cyanoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Octan-2-yl cyanoacetate 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 Octan-2-yl cyanoacetate?
The CAS number of Octan-2-yl cyanoacetate is 52688-08-1.
What is the molecular formula of Octan-2-yl cyanoacetate?
The molecular formula of Octan-2-yl cyanoacetate is C11H19NO2.
What is the molecular weight of Octan-2-yl cyanoacetate?
The molecular weight of Octan-2-yl cyanoacetate is 197.14 g/mol.
Where can I buy Octan-2-yl cyanoacetate?
You can request a quote for Octan-2-yl cyanoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Octan-2-yl cyanoacetate?
Yes, KEHONG BIO provides custom synthesis services for Octan-2-yl cyanoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.