Citraconic acid dimethyl ester
TL;DR: Citraconic acid dimethyl ester (CAS 617-54-9) is a chemical compound with molecular formula C7H10O4 and molecular weight 158.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 2-methylbut-2-enedioate
Also Known As: Dimethyl citraconate, Dimethylcitraconate, Dimethyl mesaconate, dimethyl 2-methylbut-2-enedioate, Citraconic acid dimethyl ester
| Molecular Formula | C7H10O4 |
|---|---|
| Molecular Weight | 158.06 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 158.0579 |
| Heavy Atoms | 11 |
| Complexity | 193.0 |
Chemical Identifiers
| CAS Number | 617-54-9 |
|---|---|
| SMILES | CC(=CC(=O)OC)C(=O)OC |
| InChIKey | WQEXBUQDXKPVHR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Citraconic acid dimethyl ester (CAS 617-54-9), with molecular formula C7H10O4 and molecular weight 158.06 g/mol. IUPAC: dimethyl 2-methylbut-2-enedioate.
Chemical Property Profile of Citraconic acid dimethyl ester
Property Insights of Citraconic acid dimethyl ester
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Citraconic acid dimethyl ester. With a topological polar surface area (TPSA) of 52.6 Ų, Citraconic acid dimethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Citraconic acid dimethyl ester 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 Citraconic acid dimethyl ester?
The CAS number of Citraconic acid dimethyl ester is 617-54-9.
What is the molecular formula of Citraconic acid dimethyl ester?
The molecular formula of Citraconic acid dimethyl ester is C7H10O4.
What is the molecular weight of Citraconic acid dimethyl ester?
The molecular weight of Citraconic acid dimethyl ester is 158.06 g/mol.
Where can I buy Citraconic acid dimethyl ester?
You can request a quote for Citraconic acid dimethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Citraconic acid dimethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Citraconic acid dimethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.