Cis-2-Methylaconitate
TL;DR: Cis-2-Methylaconitate (CAS 6061-93-4) 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)-but-2-ene-1,2,3-tricarboxylic acid
Also Known As: cis-2-Methylaconitate, alpha-Methylaconitate, alpha-Methyl-cis-aconitate, (Z)-but-2-ene-1,2,3-tricarboxylic acid, cis-2-Butene-1,2,3-tricarboxylic acid
| Molecular Formula | C7H8O6 |
|---|---|
| Molecular Weight | 188.03 g/mol |
| LogP | -0.0532 |
| Topological Polar Surface Area | 111.9 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 188.03209 |
| Heavy Atoms | 13 |
| Complexity | 287.35788 |
Chemical Identifiers
| CAS Number | 6061-93-4 |
|---|---|
| SMILES | C/C(=C(\CC(=O)O)/C(=O)O)/C(=O)O |
Product Overview
Cis-2-Methylaconitate (CAS 6061-93-4), with molecular formula C7H8O6 and molecular weight 188.03 g/mol. IUPAC: (Z)-but-2-ene-1,2,3-tricarboxylic acid.
Chemical Property Profile of Cis-2-Methylaconitate
Property Insights of Cis-2-Methylaconitate
The XLogP value of -0.0532 indicates that Cis-2-Methylaconitate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 111.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Cis-2-Methylaconitate. Following Lipinski's Rule of Five, Cis-2-Methylaconitate has 3 hydrogen bond donor(s) and 3 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 Cis-2-Methylaconitate?
The CAS number of Cis-2-Methylaconitate is 6061-93-4.
What is the molecular formula of Cis-2-Methylaconitate?
The molecular formula of Cis-2-Methylaconitate is C7H8O6.
What is the molecular weight of Cis-2-Methylaconitate?
The molecular weight of Cis-2-Methylaconitate is 188.03 g/mol.
Where can I buy Cis-2-Methylaconitate?
You can request a quote for Cis-2-Methylaconitate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cis-2-Methylaconitate?
Yes, KEHONG BIO provides custom synthesis services for Cis-2-Methylaconitate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.