Diethyl sec-butylethylmalonate
TL;DR: Diethyl sec-butylethylmalonate (CAS 76-71-1) is a chemical compound with molecular formula C13H24O4 and molecular weight 244.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 2-butan-2-yl-2-ethylpropanedioate
Also Known As: Diethyl sec-butylethylmalonate, Diethylethyl malonate, Diethyl sec-butyl-ethylmalonate, Malonic acid, diethyl ester, diethyl sec-butyl(ethyl)malonate
| Molecular Formula | C13H24O4 |
|---|---|
| Molecular Weight | 244.17 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 9 |
| Exact Mass | 244.16747 |
| Heavy Atoms | 17 |
| Complexity | 242.0 |
Chemical Identifiers
| CAS Number | 76-71-1 |
|---|---|
| SMILES | CCC(C)C(CC)(C(=O)OCC)C(=O)OCC |
| InChIKey | WZFGIKMWBJCRBU-UHFFFAOYSA-N |
Product Overview
Diethyl sec-butylethylmalonate (CAS 76-71-1), with molecular formula C13H24O4 and molecular weight 244.17 g/mol. IUPAC: diethyl 2-butan-2-yl-2-ethylpropanedioate.
Chemical Property Profile of Diethyl sec-butylethylmalonate
Property Insights of Diethyl sec-butylethylmalonate
The XLogP value of 3.5 indicates that Diethyl sec-butylethylmalonate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.6 Ų, Diethyl sec-butylethylmalonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Diethyl sec-butylethylmalonate has 0 hydrogen bond donor(s) and 4 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 Diethyl sec-butylethylmalonate?
The CAS number of Diethyl sec-butylethylmalonate is 76-71-1.
What is the molecular formula of Diethyl sec-butylethylmalonate?
The molecular formula of Diethyl sec-butylethylmalonate is C13H24O4.
What is the molecular weight of Diethyl sec-butylethylmalonate?
The molecular weight of Diethyl sec-butylethylmalonate is 244.17 g/mol.
Where can I buy Diethyl sec-butylethylmalonate?
You can request a quote for Diethyl sec-butylethylmalonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl sec-butylethylmalonate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl sec-butylethylmalonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.