Ethyl 4-(4-methylphenyl)-4-oxobutanoate
TL;DR: Ethyl 4-(4-methylphenyl)-4-oxobutanoate (CAS 82947-63-5) is a chemical compound with molecular formula C13H16O3 and molecular weight 220.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-(4-methylphenyl)-4-oxobutanoate
Also Known As: Ethyl 4-oxo-4-(p-tolyl)butanoate, Ethyl 4-(4-methylphenyl)-4-oxobutanoate, ETHYL 4-(4-METHYLPHENYL)-4-OXOBUTYRATE, Ethyl 4-oxo-4-(p-tolyl)butyrate, Benzenebutanoic acid,4-methyl-g-oxo-, ethyl ester
| Molecular Formula | C13H16O3 |
|---|---|
| Molecular Weight | 220.11 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 220.10994 |
| Heavy Atoms | 16 |
| Complexity | 240.0 |
Chemical Identifiers
| CAS Number | 82947-63-5 |
|---|---|
| SMILES | CCOC(=O)CCC(=O)C1=CC=C(C=C1)C |
| InChIKey | LFHSFGIXTQENJM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 4-(4-methylphenyl)-4-oxobutanoate (CAS 82947-63-5), with molecular formula C13H16O3 and molecular weight 220.11 g/mol. IUPAC: ethyl 4-(4-methylphenyl)-4-oxobutanoate.
Chemical Property Profile of Ethyl 4-(4-methylphenyl)-4-oxobutanoate
Property Insights of Ethyl 4-(4-methylphenyl)-4-oxobutanoate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4-(4-methylphenyl)-4-oxobutanoate. With a topological polar surface area (TPSA) of 43.4 Ų, Ethyl 4-(4-methylphenyl)-4-oxobutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 4-(4-methylphenyl)-4-oxobutanoate has 0 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 Ethyl 4-(4-methylphenyl)-4-oxobutanoate?
The CAS number of Ethyl 4-(4-methylphenyl)-4-oxobutanoate is 82947-63-5.
What is the molecular formula of Ethyl 4-(4-methylphenyl)-4-oxobutanoate?
The molecular formula of Ethyl 4-(4-methylphenyl)-4-oxobutanoate is C13H16O3.
What is the molecular weight of Ethyl 4-(4-methylphenyl)-4-oxobutanoate?
The molecular weight of Ethyl 4-(4-methylphenyl)-4-oxobutanoate is 220.11 g/mol.
Where can I buy Ethyl 4-(4-methylphenyl)-4-oxobutanoate?
You can request a quote for Ethyl 4-(4-methylphenyl)-4-oxobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4-(4-methylphenyl)-4-oxobutanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-(4-methylphenyl)-4-oxobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.