Dimethyl itaconate
TL;DR: Dimethyl itaconate (CAS 617-52-7) 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-methylidenebutanedioate
Also Known As: Dimethyl itaconate, Dimethylitaconate, Dimethyl 2-methylenesuccinate, dmit, dimethyl 2-methylidenebutanedioate
| Molecular Formula | C7H10O4 |
|---|---|
| Molecular Weight | 158.06 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 158.0579 |
| Heavy Atoms | 11 |
| Complexity | 183.0 |
Chemical Identifiers
| CAS Number | 617-52-7 |
|---|---|
| SMILES | COC(=O)CC(=C)C(=O)OC |
| InChIKey | ZWWQRMFIZFPUAA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 21 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Dimethyl itaconate (CAS 617-52-7), with molecular formula C7H10O4 and molecular weight 158.06 g/mol. IUPAC: dimethyl 2-methylidenebutanedioate.
Chemical Property Profile of Dimethyl itaconate
Property Insights of Dimethyl itaconate
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dimethyl itaconate. With a topological polar surface area (TPSA) of 52.6 Ų, Dimethyl itaconate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Dimethyl 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 Dimethyl itaconate?
The CAS number of Dimethyl itaconate is 617-52-7.
What is the molecular formula of Dimethyl itaconate?
The molecular formula of Dimethyl itaconate is C7H10O4.
What is the molecular weight of Dimethyl itaconate?
The molecular weight of Dimethyl itaconate is 158.06 g/mol.
Where can I buy Dimethyl itaconate?
You can request a quote for Dimethyl itaconate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dimethyl itaconate?
Yes, KEHONG BIO provides custom synthesis services for Dimethyl itaconate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.