tert-Butyl 3-oxo-3-phenylpropanoate
TL;DR: tert-Butyl 3-oxo-3-phenylpropanoate (CAS 54441-66-6) 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.
tert-butyl 3-oxo-3-phenylpropanoate
Also Known As: tert-butyl 3-oxo-3-phenylpropanoate, t-butyl benzoylacetate, Tert-butyl 3-oxo-3-phenyl-propanoate, Benzoylacetic acid tert-butyl ester, tert-butyl3-oxo-3-phenylpropanoate
| Molecular Formula | C13H16O3 |
|---|---|
| Molecular Weight | 220.11 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 220.10994 |
| Heavy Atoms | 16 |
| Complexity | 257.0 |
Chemical Identifiers
| CAS Number | 54441-66-6 |
|---|---|
| SMILES | CC(C)(C)OC(=O)CC(=O)C1=CC=CC=C1 |
| InChIKey | PRTKMICNYGEWGB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
tert-Butyl 3-oxo-3-phenylpropanoate (CAS 54441-66-6), with molecular formula C13H16O3 and molecular weight 220.11 g/mol. IUPAC: tert-butyl 3-oxo-3-phenylpropanoate.
Chemical Property Profile of tert-Butyl 3-oxo-3-phenylpropanoate
Property Insights of tert-Butyl 3-oxo-3-phenylpropanoate
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for tert-Butyl 3-oxo-3-phenylpropanoate. With a topological polar surface area (TPSA) of 43.4 Ų, tert-Butyl 3-oxo-3-phenylpropanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tert-Butyl 3-oxo-3-phenylpropanoate 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 tert-Butyl 3-oxo-3-phenylpropanoate?
The CAS number of tert-Butyl 3-oxo-3-phenylpropanoate is 54441-66-6.
What is the molecular formula of tert-Butyl 3-oxo-3-phenylpropanoate?
The molecular formula of tert-Butyl 3-oxo-3-phenylpropanoate is C13H16O3.
What is the molecular weight of tert-Butyl 3-oxo-3-phenylpropanoate?
The molecular weight of tert-Butyl 3-oxo-3-phenylpropanoate is 220.11 g/mol.
Where can I buy tert-Butyl 3-oxo-3-phenylpropanoate?
You can request a quote for tert-Butyl 3-oxo-3-phenylpropanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tert-Butyl 3-oxo-3-phenylpropanoate?
Yes, KEHONG BIO provides custom synthesis services for tert-Butyl 3-oxo-3-phenylpropanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.