trans-Aconitic Acid Trimethyl Ester
TL;DR: trans-Aconitic Acid Trimethyl Ester (CAS 20820-77-3) is a chemical compound with molecular formula C9H12O6 and molecular weight 216.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
trimethyl (E)-prop-1-ene-1,2,3-tricarboxylate
Also Known As: Trimethyl (E)-Aconitate, trans-Aconitic Acid Trimethyl Ester, Trimethyl aconitate, Trimethyl trans-aconitate, trans-trimethylaconitate
| Molecular Formula | C9H12O6 |
|---|---|
| Molecular Weight | 216.06 g/mol |
| LogP | -0.1781 |
| Topological Polar Surface Area | 78.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 216.06339 |
| Heavy Atoms | 15 |
| Complexity | 290.9777 |
Chemical Identifiers
| CAS Number | 20820-77-3 |
|---|---|
| SMILES | COC(=O)C/C(=C\C(=O)OC)/C(=O)OC |
Product Overview
trans-Aconitic Acid Trimethyl Ester (CAS 20820-77-3), with molecular formula C9H12O6 and molecular weight 216.06 g/mol. IUPAC: trimethyl (E)-prop-1-ene-1,2,3-tricarboxylate.
Chemical Property Profile of trans-Aconitic Acid Trimethyl Ester
Property Insights of trans-Aconitic Acid Trimethyl Ester
The XLogP value of -0.1781 indicates that trans-Aconitic Acid Trimethyl Ester is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 78.9 Ų falls within the moderate polarity range, balancing permeability and solubility for trans-Aconitic Acid Trimethyl Ester. Following Lipinski's Rule of Five, trans-Aconitic Acid Trimethyl Ester has 0 hydrogen bond donor(s) and 6 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 trans-Aconitic Acid Trimethyl Ester?
The CAS number of trans-Aconitic Acid Trimethyl Ester is 20820-77-3.
What is the molecular formula of trans-Aconitic Acid Trimethyl Ester?
The molecular formula of trans-Aconitic Acid Trimethyl Ester is C9H12O6.
What is the molecular weight of trans-Aconitic Acid Trimethyl Ester?
The molecular weight of trans-Aconitic Acid Trimethyl Ester is 216.06 g/mol.
Where can I buy trans-Aconitic Acid Trimethyl Ester?
You can request a quote for trans-Aconitic Acid Trimethyl Ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for trans-Aconitic Acid Trimethyl Ester?
Yes, KEHONG BIO provides custom synthesis services for trans-Aconitic Acid Trimethyl Ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.