a-Methyl-cis-aconitic acid
TL;DR: a-Methyl-cis-aconitic acid (CAS 65146-85-2) is a chemical compound with molecular formula C7H8O6 and molecular weight 188.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(Z)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid
Also Known As: a-methyl-cis-aconitic acid, 2-(2-methoxy-2-oxoethyl)but-2-enedioate
| Molecular Formula | C7H8O6 |
|---|---|
| Molecular Weight | 188.03 g/mol |
| LogP | -0.3549 |
| Topological Polar Surface Area | 100.9 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 188.03209 |
| Heavy Atoms | 13 |
| Complexity | 264.15634 |
Chemical Identifiers
| CAS Number | 65146-85-2 |
|---|---|
| SMILES | COC(=O)C/C(=C/C(=O)O)/C(=O)O |
Product Overview
a-Methyl-cis-aconitic acid (CAS 65146-85-2), with molecular formula C7H8O6 and molecular weight 188.03 g/mol. IUPAC: (Z)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid.
Chemical Property Profile of a-Methyl-cis-aconitic acid
Property Insights of a-Methyl-cis-aconitic acid
The XLogP value of -0.3549 indicates that a-Methyl-cis-aconitic acid is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 100.9 Ų falls within the moderate polarity range, balancing permeability and solubility for a-Methyl-cis-aconitic acid. Following Lipinski's Rule of Five, a-Methyl-cis-aconitic acid 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 a-Methyl-cis-aconitic acid?
The CAS number of a-Methyl-cis-aconitic acid is 65146-85-2.
What is the molecular formula of a-Methyl-cis-aconitic acid?
The molecular formula of a-Methyl-cis-aconitic acid is C7H8O6.
What is the molecular weight of a-Methyl-cis-aconitic acid?
The molecular weight of a-Methyl-cis-aconitic acid is 188.03 g/mol.
Where can I buy a-Methyl-cis-aconitic acid?
You can request a quote for a-Methyl-cis-aconitic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for a-Methyl-cis-aconitic acid?
Yes, KEHONG BIO provides custom synthesis services for a-Methyl-cis-aconitic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.