Methylitaconate
TL;DR: Methylitaconate (CAS 27697-13-8) is a chemical compound with molecular formula C6H8O4 and molecular weight 144.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methyl-3-methylidenebutanedioic acid
Also Known As: Methylitaconate, methylitaconic acid, 3-methylitaconic acid, 2-methylene-3-methylsuccinic acid, 2-Methylene-3-methylsuccinate
| Molecular Formula | C6H8O4 |
|---|---|
| Molecular Weight | 144.04 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 74.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 144.04225 |
| Heavy Atoms | 10 |
| Complexity | 182.0 |
Chemical Identifiers
| CAS Number | 27697-13-8 |
|---|---|
| SMILES | CC(C(=C)C(=O)O)C(=O)O |
| InChIKey | IZFHMLDRUVYBGK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 18 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methylitaconate (CAS 27697-13-8), with molecular formula C6H8O4 and molecular weight 144.04 g/mol. IUPAC: 2-methyl-3-methylidenebutanedioic acid.
Chemical Property Profile of Methylitaconate
Property Insights of Methylitaconate
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methylitaconate. The TPSA of 74.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Methylitaconate. Following Lipinski's Rule of Five, Methylitaconate has 2 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 Methylitaconate?
The CAS number of Methylitaconate is 27697-13-8.
What is the molecular formula of Methylitaconate?
The molecular formula of Methylitaconate is C6H8O4.
What is the molecular weight of Methylitaconate?
The molecular weight of Methylitaconate is 144.04 g/mol.
Where can I buy Methylitaconate?
You can request a quote for Methylitaconate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methylitaconate?
Yes, KEHONG BIO provides custom synthesis services for Methylitaconate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.