alpha-(1-Methylethylidene)benzeneacetic acid
TL;DR: alpha-(1-Methylethylidene)benzeneacetic acid (CAS 4412-08-2) 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-2-phenylbut-2-enoic acid
Also Known As: 3-methyl-2-phenylbut-2-enoic acid, beta,beta-Dimethylatropic acid, 3-Methyl-2-phenyl-crotonic acid, Benzeneacetic acid, alpha-(1-methylethylidene)-, 2-Phenyl-3-methyl-2-butenoic acid
| Molecular Formula | C11H12O2 |
|---|---|
| Molecular Weight | 176.08 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 176.08372 |
| Heavy Atoms | 13 |
| Complexity | 218.0 |
Chemical Identifiers
| CAS Number | 4412-08-2 |
|---|---|
| SMILES | CC(=C(C1=CC=CC=C1)C(=O)O)C |
| InChIKey | FDUUZPAQWRCHOZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
alpha-(1-Methylethylidene)benzeneacetic acid (CAS 4412-08-2), with molecular formula C11H12O2 and molecular weight 176.08 g/mol. IUPAC: 3-methyl-2-phenylbut-2-enoic acid.
Chemical Property Profile of alpha-(1-Methylethylidene)benzeneacetic acid
Property Insights of alpha-(1-Methylethylidene)benzeneacetic acid
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for alpha-(1-Methylethylidene)benzeneacetic acid. With a topological polar surface area (TPSA) of 37.3 Ų, alpha-(1-Methylethylidene)benzeneacetic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, alpha-(1-Methylethylidene)benzeneacetic 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 alpha-(1-Methylethylidene)benzeneacetic acid?
The CAS number of alpha-(1-Methylethylidene)benzeneacetic acid is 4412-08-2.
What is the molecular formula of alpha-(1-Methylethylidene)benzeneacetic acid?
The molecular formula of alpha-(1-Methylethylidene)benzeneacetic acid is C11H12O2.
What is the molecular weight of alpha-(1-Methylethylidene)benzeneacetic acid?
The molecular weight of alpha-(1-Methylethylidene)benzeneacetic acid is 176.08 g/mol.
Where can I buy alpha-(1-Methylethylidene)benzeneacetic acid?
You can request a quote for alpha-(1-Methylethylidene)benzeneacetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for alpha-(1-Methylethylidene)benzeneacetic acid?
Yes, KEHONG BIO provides custom synthesis services for alpha-(1-Methylethylidene)benzeneacetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.