3-Methyl-4-phenylbut-3-enoic acid
TL;DR: 3-Methyl-4-phenylbut-3-enoic acid (CAS 6052-53-5) is a chemical compound with molecular formula C11H12O2 and molecular weight 176.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-4-phenylbut-3-enoic acid
Also Known As: Benzalbutyric acid, beta-Benzalbutyrate, beta-Benzalbutyric acid, beta-Benzylidenebutyric acid, 3-methyl-4-phenylbut-3-enoic acid
| Molecular Formula | C11H12O2 |
|---|---|
| Molecular Weight | 176.08 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 176.08372 |
| Heavy Atoms | 13 |
| Complexity | 200.0 |
Chemical Identifiers
| CAS Number | 6052-53-5 |
|---|---|
| SMILES | CC(=CC1=CC=CC=C1)CC(=O)O |
| InChIKey | NGJLFMBOFBKYHK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methyl-4-phenylbut-3-enoic acid (CAS 6052-53-5), with molecular formula C11H12O2 and molecular weight 176.08 g/mol. IUPAC: 3-methyl-4-phenylbut-3-enoic acid.
Chemical Property Profile of 3-Methyl-4-phenylbut-3-enoic acid
Property Insights of 3-Methyl-4-phenylbut-3-enoic acid
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methyl-4-phenylbut-3-enoic acid. With a topological polar surface area (TPSA) of 37.3 Ų, 3-Methyl-4-phenylbut-3-enoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methyl-4-phenylbut-3-enoic acid has 1 hydrogen bond donor(s) and 2 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 3-Methyl-4-phenylbut-3-enoic acid?
The CAS number of 3-Methyl-4-phenylbut-3-enoic acid is 6052-53-5.
What is the molecular formula of 3-Methyl-4-phenylbut-3-enoic acid?
The molecular formula of 3-Methyl-4-phenylbut-3-enoic acid is C11H12O2.
What is the molecular weight of 3-Methyl-4-phenylbut-3-enoic acid?
The molecular weight of 3-Methyl-4-phenylbut-3-enoic acid is 176.08 g/mol.
Where can I buy 3-Methyl-4-phenylbut-3-enoic acid?
You can request a quote for 3-Methyl-4-phenylbut-3-enoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methyl-4-phenylbut-3-enoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyl-4-phenylbut-3-enoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.