Ethyl itaconate
TL;DR: Ethyl itaconate (CAS 2409-52-1) is a chemical compound with molecular formula C9H14O4 and molecular weight 186.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 2-methylidenebutanedioate
Also Known As: Diethyl itaconate, Ethyl itaconate, Diethyl 2-methylenesuccinate, Itaconic acid diethyl ester, DIETHYLITACONATE
| Molecular Formula | C9H14O4 |
|---|---|
| Molecular Weight | 186.09 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 186.0892 |
| Heavy Atoms | 13 |
| Complexity | 208.0 |
Chemical Identifiers
| CAS Number | 2409-52-1 |
|---|---|
| SMILES | CCOC(=O)CC(=C)C(=O)OCC |
| InChIKey | ZEFVHSWKYCYFFL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 21 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl itaconate (CAS 2409-52-1), with molecular formula C9H14O4 and molecular weight 186.09 g/mol. IUPAC: diethyl 2-methylidenebutanedioate.
Chemical Property Profile of Ethyl itaconate
Property Insights of Ethyl itaconate
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl itaconate. With a topological polar surface area (TPSA) of 52.6 Ų, Ethyl itaconate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl itaconate 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 Ethyl itaconate?
The CAS number of Ethyl itaconate is 2409-52-1.
What is the molecular formula of Ethyl itaconate?
The molecular formula of Ethyl itaconate is C9H14O4.
What is the molecular weight of Ethyl itaconate?
The molecular weight of Ethyl itaconate is 186.09 g/mol.
Where can I buy Ethyl itaconate?
You can request a quote for Ethyl itaconate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl itaconate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl itaconate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.