Diethyl 2-butenedioate
TL;DR: Diethyl 2-butenedioate (CAS 623-91-6) is a chemical compound with molecular formula C8H12O4 and molecular weight 172.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl but-2-enedioate
Also Known As: Diethyl fumarate, DIETHYL MALEATE, Ethyl maleate, diethyl but-2-enedioate, Diethylfumarate
| Molecular Formula | C8H12O4 |
|---|---|
| Molecular Weight | 172.07 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 172.07356 |
| Heavy Atoms | 12 |
| Complexity | 163.0 |
Chemical Identifiers
| CAS Number | 623-91-6 |
|---|---|
| SMILES | CCOC(=O)C=CC(=O)OCC |
| InChIKey | IEPRKVQEAMIZSS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Diethyl 2-butenedioate (CAS 623-91-6), with molecular formula C8H12O4 and molecular weight 172.07 g/mol. IUPAC: diethyl but-2-enedioate.
Chemical Property Profile of Diethyl 2-butenedioate
Property Insights of Diethyl 2-butenedioate
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl 2-butenedioate. With a topological polar surface area (TPSA) of 52.6 Ų, Diethyl 2-butenedioate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Diethyl 2-butenedioate 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 2-butenedioate?
The CAS number of Diethyl 2-butenedioate is 623-91-6.
What is the molecular formula of Diethyl 2-butenedioate?
The molecular formula of Diethyl 2-butenedioate is C8H12O4.
What is the molecular weight of Diethyl 2-butenedioate?
The molecular weight of Diethyl 2-butenedioate is 172.07 g/mol.
Where can I buy Diethyl 2-butenedioate?
You can request a quote for Diethyl 2-butenedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl 2-butenedioate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl 2-butenedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.