Valeric acid, 3-methyl-1-pentyn-3-yl ester
TL;DR: Valeric acid, 3-methyl-1-pentyn-3-yl ester (CAS 100052-96-8) is a chemical compound with molecular formula C11H18O2 and molecular weight 182.13068 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-methylpent-1-yn-3-yl pentanoate
Also Known As: 3-methylpent-1-yn-3-yl pentanoate, 1-Ethynyl-1-methylpropylvalerate, 1-Pentyn-3-ol, 3-methyl-, valerate, Valeric acid, 3-methyl-1-pentyn-3-yl ester, Pentanoic acid, 3-methyl-1-pentyn-3-yl ester
Technical Specifications
| Molecular Formula | C11H18O2 |
| Molecular Weight | 182.13068 g/mol |
| XLogP | 2.7 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 182.13068 Da |
| Heavy Atoms | 13 |
| Complexity | 211.0 |
| SMILES | CCCCC(=O)OC(C)(CC)C#C |
| InChIKey | VPRSZLJKLQGADQ-UHFFFAOYSA-N |
Chemical Property Profile of Valeric acid, 3-methyl-1-pentyn-3-yl ester
Property Insights of Valeric acid, 3-methyl-1-pentyn-3-yl ester
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Valeric acid, 3-methyl-1-pentyn-3-yl ester. With a topological polar surface area (TPSA) of 26.3 Ų, Valeric acid, 3-methyl-1-pentyn-3-yl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Valeric acid, 3-methyl-1-pentyn-3-yl ester has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Valeric acid, 3-methyl-1-pentyn-3-yl ester?
The CAS number of Valeric acid, 3-methyl-1-pentyn-3-yl ester is 100052-96-8.
What is the molecular formula of Valeric acid, 3-methyl-1-pentyn-3-yl ester?
The molecular formula of Valeric acid, 3-methyl-1-pentyn-3-yl ester is C11H18O2.
What is the molecular weight of Valeric acid, 3-methyl-1-pentyn-3-yl ester?
The molecular weight of Valeric acid, 3-methyl-1-pentyn-3-yl ester is 182.13068 g/mol.
Where can I buy Valeric acid, 3-methyl-1-pentyn-3-yl ester?
You can request a quote for Valeric acid, 3-methyl-1-pentyn-3-yl ester directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Valeric acid, 3-methyl-1-pentyn-3-yl ester?
Yes, CoreyChem provides custom synthesis services for Valeric acid, 3-methyl-1-pentyn-3-yl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.