Triethyl 4-oxo-6-phenylhexane-1,5,5-tricarboxylate
TL;DR: Triethyl 4-oxo-6-phenylhexane-1,5,5-tricarboxylate (CAS 6331-96-0) is a chemical compound with molecular formula C21H28O7 and molecular weight 392.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
triethyl 1-benzyl-2-oxopentane-1,1,5-tricarboxylate
Also Known As: 2'-nitrobiphenyl-4-yl benzoate, triethyl 4-oxo-6-phenylhexane-1,5,5-tricarboxylate, triethyl 1-benzyl-2-oxopentane-1,1,5-tricarboxylate, 1,5,5-Hexanetricarboxylicacid, 4-oxo-6-phenyl-, 1,5,5-triethyl ester
| Molecular Formula | C21H28O7 |
|---|---|
| Molecular Weight | 392.18 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 96.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 15 |
| Exact Mass | 392.1835 |
| Heavy Atoms | 28 |
| Complexity | 517.0 |
Chemical Identifiers
| CAS Number | 6331-96-0 |
|---|---|
| SMILES | CCOC(=O)CCCC(=O)C(CC1=CC=CC=C1)(C(=O)OCC)C(=O)OCC |
| InChIKey | PBTYFGJBXNRMTH-UHFFFAOYSA-N |
Product Overview
Triethyl 4-oxo-6-phenylhexane-1,5,5-tricarboxylate (CAS 6331-96-0), with molecular formula C21H28O7 and molecular weight 392.18 g/mol. IUPAC: triethyl 1-benzyl-2-oxopentane-1,1,5-tricarboxylate.
Chemical Property Profile of Triethyl 4-oxo-6-phenylhexane-1,5,5-tricarboxylate
Property Insights of Triethyl 4-oxo-6-phenylhexane-1,5,5-tricarboxylate
The XLogP value of 3.1 indicates that Triethyl 4-oxo-6-phenylhexane-1,5,5-tricarboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 96.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Triethyl 4-oxo-6-phenylhexane-1,5,5-tricarboxylate. Following Lipinski's Rule of Five, Triethyl 4-oxo-6-phenylhexane-1,5,5-tricarboxylate has 0 hydrogen bond donor(s) and 7 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 4-oxo-6-phenylhexane-1,5,5-tricarboxylate?
The CAS number of Triethyl 4-oxo-6-phenylhexane-1,5,5-tricarboxylate is 6331-96-0.
What is the molecular formula of Triethyl 4-oxo-6-phenylhexane-1,5,5-tricarboxylate?
The molecular formula of Triethyl 4-oxo-6-phenylhexane-1,5,5-tricarboxylate is C21H28O7.
What is the molecular weight of Triethyl 4-oxo-6-phenylhexane-1,5,5-tricarboxylate?
The molecular weight of Triethyl 4-oxo-6-phenylhexane-1,5,5-tricarboxylate is 392.18 g/mol.
Where can I buy Triethyl 4-oxo-6-phenylhexane-1,5,5-tricarboxylate?
You can request a quote for Triethyl 4-oxo-6-phenylhexane-1,5,5-tricarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Triethyl 4-oxo-6-phenylhexane-1,5,5-tricarboxylate?
Yes, KEHONG BIO provides custom synthesis services for Triethyl 4-oxo-6-phenylhexane-1,5,5-tricarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.