Methyl 2-methyl-4-oxo-4-phenylbutanoate
TL;DR: Methyl 2-methyl-4-oxo-4-phenylbutanoate (CAS 36057-38-2) is a chemical compound with molecular formula C12H14O3 and molecular weight 206.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-methyl-4-oxo-4-phenylbutanoate
Also Known As: Methyl 2-methyl-4-oxo-4-phenylbutanoate, methyl2-methyl-4-oxo-4-phenylbutanoate, Methyl 2-methyl-4-oxo-4-phenylbutanoate #, 2-methyl-4-oxo-4-phenyl-butyric acid methyl ester, 2-Methyl-4-oxo-4-phenylbutanoic acid methyl ester
| Molecular Formula | C12H14O3 |
|---|---|
| Molecular Weight | 206.09 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 206.0943 |
| Heavy Atoms | 15 |
| Complexity | 229.0 |
Chemical Identifiers
| CAS Number | 36057-38-2 |
|---|---|
| SMILES | CC(CC(=O)C1=CC=CC=C1)C(=O)OC |
| InChIKey | BHAJKRHRCMDFEC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 2-methyl-4-oxo-4-phenylbutanoate (CAS 36057-38-2), with molecular formula C12H14O3 and molecular weight 206.09 g/mol. IUPAC: methyl 2-methyl-4-oxo-4-phenylbutanoate.
Chemical Property Profile of Methyl 2-methyl-4-oxo-4-phenylbutanoate
Property Insights of Methyl 2-methyl-4-oxo-4-phenylbutanoate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-methyl-4-oxo-4-phenylbutanoate. With a topological polar surface area (TPSA) of 43.4 Ų, Methyl 2-methyl-4-oxo-4-phenylbutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 2-methyl-4-oxo-4-phenylbutanoate 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 Methyl 2-methyl-4-oxo-4-phenylbutanoate?
The CAS number of Methyl 2-methyl-4-oxo-4-phenylbutanoate is 36057-38-2.
What is the molecular formula of Methyl 2-methyl-4-oxo-4-phenylbutanoate?
The molecular formula of Methyl 2-methyl-4-oxo-4-phenylbutanoate is C12H14O3.
What is the molecular weight of Methyl 2-methyl-4-oxo-4-phenylbutanoate?
The molecular weight of Methyl 2-methyl-4-oxo-4-phenylbutanoate is 206.09 g/mol.
Where can I buy Methyl 2-methyl-4-oxo-4-phenylbutanoate?
You can request a quote for Methyl 2-methyl-4-oxo-4-phenylbutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-methyl-4-oxo-4-phenylbutanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-methyl-4-oxo-4-phenylbutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.