Diethyl ethylmalonate
TL;DR: Diethyl ethylmalonate (CAS 133-13-1) is a chemical compound with molecular formula C9H16O4 and molecular weight 188.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 2-ethylpropanedioate
Also Known As: DIETHYL ETHYLMALONATE, Diethyl 2-ethylmalonate, 1,3-diethyl 2-ethylpropanedioate, Butanixin, diethyl 2-ethylpropanedioate
| Molecular Formula | C9H16O4 |
|---|---|
| Molecular Weight | 188.10 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 188.10486 |
| Heavy Atoms | 13 |
| Complexity | 158.0 |
Chemical Identifiers
| CAS Number | 133-13-1 |
|---|---|
| SMILES | CCC(C(=O)OCC)C(=O)OCC |
| InChIKey | VQAZCUCWHIIFGE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 17 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Diethyl ethylmalonate (CAS 133-13-1), with molecular formula C9H16O4 and molecular weight 188.10 g/mol. IUPAC: diethyl 2-ethylpropanedioate.
Chemical Property Profile of Diethyl ethylmalonate
Property Insights of Diethyl ethylmalonate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl ethylmalonate. With a topological polar surface area (TPSA) of 52.6 Ų, Diethyl ethylmalonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Diethyl ethylmalonate 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 ethylmalonate?
The CAS number of Diethyl ethylmalonate is 133-13-1.
What is the molecular formula of Diethyl ethylmalonate?
The molecular formula of Diethyl ethylmalonate is C9H16O4.
What is the molecular weight of Diethyl ethylmalonate?
The molecular weight of Diethyl ethylmalonate is 188.10 g/mol.
Where can I buy Diethyl ethylmalonate?
You can request a quote for Diethyl ethylmalonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl ethylmalonate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl ethylmalonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.