Triethyl 1-propene-1,2,3-tricarboxylate
TL;DR: Triethyl 1-propene-1,2,3-tricarboxylate (CAS 5349-99-5) is a chemical compound with molecular formula C12H18O6 and molecular weight 258.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
triethyl prop-1-ene-1,2,3-tricarboxylate
Also Known As: TRIETHYL ACONITATE, Ethyl aconitate, triethyl prop-1-ene-1,2,3-tricarboxylate, Aconitic acid triethyl ester, Triethyl 1-propene-1,2,3-tricarboxylate
| Molecular Formula | C12H18O6 |
|---|---|
| Molecular Weight | 258.11 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 78.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 10 |
| Exact Mass | 258.11035 |
| Heavy Atoms | 18 |
| Complexity | 331.0 |
Chemical Identifiers
| CAS Number | 5349-99-5 |
|---|---|
| SMILES | CCOC(=O)CC(=CC(=O)OCC)C(=O)OCC |
| InChIKey | IDDWGDKSBYYEPL-UHFFFAOYSA-N |
Product Overview
Triethyl 1-propene-1,2,3-tricarboxylate (CAS 5349-99-5), with molecular formula C12H18O6 and molecular weight 258.11 g/mol. IUPAC: triethyl prop-1-ene-1,2,3-tricarboxylate.
Chemical Property Profile of Triethyl 1-propene-1,2,3-tricarboxylate
Property Insights of Triethyl 1-propene-1,2,3-tricarboxylate
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Triethyl 1-propene-1,2,3-tricarboxylate. The TPSA of 78.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Triethyl 1-propene-1,2,3-tricarboxylate. Following Lipinski's Rule of Five, Triethyl 1-propene-1,2,3-tricarboxylate 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 Triethyl 1-propene-1,2,3-tricarboxylate?
The CAS number of Triethyl 1-propene-1,2,3-tricarboxylate is 5349-99-5.
What is the molecular formula of Triethyl 1-propene-1,2,3-tricarboxylate?
The molecular formula of Triethyl 1-propene-1,2,3-tricarboxylate is C12H18O6.
What is the molecular weight of Triethyl 1-propene-1,2,3-tricarboxylate?
The molecular weight of Triethyl 1-propene-1,2,3-tricarboxylate is 258.11 g/mol.
Where can I buy Triethyl 1-propene-1,2,3-tricarboxylate?
You can request a quote for Triethyl 1-propene-1,2,3-tricarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Triethyl 1-propene-1,2,3-tricarboxylate?
Yes, KEHONG BIO provides custom synthesis services for Triethyl 1-propene-1,2,3-tricarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.