Methyl 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoate
TL;DR: Methyl 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoate (CAS 33577-98-9) is a chemical compound with molecular formula C13H14O3 and molecular weight 218.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-(3-hydroxy-3-methylbut-1-ynyl)benzoate
Also Known As: methyl 4-(3-hydroxy-3-methylbut-1-ynyl)benzoate, Maybridge3_003926, methyl 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoate, 4-(3-Hydroxy-3-methylbut-1-ynyl)benzoic acid methyl ester, Methyl (methylsulfinyl)methyl sulfide
| Molecular Formula | C13H14O3 |
|---|---|
| Molecular Weight | 218.09 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 218.0943 |
| Heavy Atoms | 16 |
| Complexity | 311.0 |
Chemical Identifiers
| CAS Number | 33577-98-9 |
|---|---|
| SMILES | CC(C)(C#CC1=CC=C(C=C1)C(=O)OC)O |
| InChIKey | HPQVSXSPVIQMCE-UHFFFAOYSA-N |
Product Overview
Methyl 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoate (CAS 33577-98-9), with molecular formula C13H14O3 and molecular weight 218.09 g/mol. IUPAC: methyl 4-(3-hydroxy-3-methylbut-1-ynyl)benzoate.
Chemical Property Profile of Methyl 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoate
Property Insights of Methyl 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoate. With a topological polar surface area (TPSA) of 46.5 Ų, Methyl 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoate has 1 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 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoate?
The CAS number of Methyl 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoate is 33577-98-9.
What is the molecular formula of Methyl 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoate?
The molecular formula of Methyl 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoate is C13H14O3.
What is the molecular weight of Methyl 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoate?
The molecular weight of Methyl 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoate is 218.09 g/mol.
Where can I buy Methyl 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoate?
You can request a quote for Methyl 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.