3,3-Dimethyl-4-phenylbutanoic acid
TL;DR: 3,3-Dimethyl-4-phenylbutanoic acid (CAS 13540-66-4) is a chemical compound with molecular formula C12H16O2 and molecular weight 192.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,3-dimethyl-4-phenylbutanoic acid
Also Known As: 3,3-dimethyl-4-phenylbutanoic acid, 3,3-dimethyl-4-phenyl-butanoic acid, starbld0022559, 3-Benzyl-isovaleriansaeure, 845-762-2
| Molecular Formula | C12H16O2 |
|---|---|
| Molecular Weight | 192.12 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 192.11504 |
| Heavy Atoms | 14 |
| Complexity | 190.0 |
Chemical Identifiers
| CAS Number | 13540-66-4 |
|---|---|
| SMILES | CC(C)(CC1=CC=CC=C1)CC(=O)O |
| InChIKey | GNOFKHUWYJOONC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,3-Dimethyl-4-phenylbutanoic acid (CAS 13540-66-4), with molecular formula C12H16O2 and molecular weight 192.12 g/mol. IUPAC: 3,3-dimethyl-4-phenylbutanoic acid.
Chemical Property Profile of 3,3-Dimethyl-4-phenylbutanoic acid
Property Insights of 3,3-Dimethyl-4-phenylbutanoic acid
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,3-Dimethyl-4-phenylbutanoic acid. With a topological polar surface area (TPSA) of 37.3 Ų, 3,3-Dimethyl-4-phenylbutanoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,3-Dimethyl-4-phenylbutanoic 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 3,3-Dimethyl-4-phenylbutanoic acid?
The CAS number of 3,3-Dimethyl-4-phenylbutanoic acid is 13540-66-4.
What is the molecular formula of 3,3-Dimethyl-4-phenylbutanoic acid?
The molecular formula of 3,3-Dimethyl-4-phenylbutanoic acid is C12H16O2.
What is the molecular weight of 3,3-Dimethyl-4-phenylbutanoic acid?
The molecular weight of 3,3-Dimethyl-4-phenylbutanoic acid is 192.12 g/mol.
Where can I buy 3,3-Dimethyl-4-phenylbutanoic acid?
You can request a quote for 3,3-Dimethyl-4-phenylbutanoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,3-Dimethyl-4-phenylbutanoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3,3-Dimethyl-4-phenylbutanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.