1-tert-Butyl-4-hex-5-ynyl-3,5,8-trioxabicyclo(2.2.2)octane-7-carbonitrile
TL;DR: 1-tert-Butyl-4-hex-5-ynyl-3,5,8-trioxabicyclo(2.2.2)octane-7-carbonitrile (CAS 121317-56-4) is a chemical compound with molecular formula C16H23NO3 and molecular weight 277.1678 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-tert-butyl-1-hex-5-ynyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile
Also Known As: 1-tert-Butyl-4-hex-5-ynyl-3,5,8-trioxabicyclo(2.2.2)octane-7-carbonitrile, 3,5,8-Trioxabicyclo(2.2.2)octane-7-carbonitrile, 1-tert-butyl-4-hex-5-ynyl-, 1-tert-butyl-4-hex-5-ynyl-3,5,8-trioxabicyclo[2.2.2]octane-2-carbonitrile, 4-hex-5-ynyl-1-tert-butyl-3,5,8-trioxabicyclo[2.2.2]octane-7-carbonitrile, 4-t-Butyl-1-(hex-5-ynyl)-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile
Application Areas
Top 5 of 3 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C16H23NO3 |
| Molecular Weight | 277.1678 g/mol |
| XLogP | 2.9 |
| Topological Polar Surface Area (TPSA) | 51.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 277.1678 Da |
| Heavy Atoms | 20 |
| Complexity | 451.0 |
| SMILES | CC(C)(C)C12COC(OC1)(OC2C#N)CCCCC#C |
| InChIKey | XDFHDMHYRIRLEZ-UHFFFAOYSA-N |
Chemical Property Profile of 1-tert-Butyl-4-hex-5-ynyl-3,5,8-trioxabicyclo(2.2.2)octane-7-carbonitrile
Property Insights of 1-tert-Butyl-4-hex-5-ynyl-3,5,8-trioxabicyclo(2.2.2)octane-7-carbonitrile
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-tert-Butyl-4-hex-5-ynyl-3,5,8-trioxabicyclo(2.2.2)octane-7-carbonitrile. With a topological polar surface area (TPSA) of 51.5 Ų, 1-tert-Butyl-4-hex-5-ynyl-3,5,8-trioxabicyclo(2.2.2)octane-7-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-tert-Butyl-4-hex-5-ynyl-3,5,8-trioxabicyclo(2.2.2)octane-7-carbonitrile has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 1-tert-Butyl-4-hex-5-ynyl-3,5,8-trioxabicyclo(2.2.2)octane-7-carbonitrile?
The CAS number of 1-tert-Butyl-4-hex-5-ynyl-3,5,8-trioxabicyclo(2.2.2)octane-7-carbonitrile is 121317-56-4.
What is the molecular formula of 1-tert-Butyl-4-hex-5-ynyl-3,5,8-trioxabicyclo(2.2.2)octane-7-carbonitrile?
The molecular formula of 1-tert-Butyl-4-hex-5-ynyl-3,5,8-trioxabicyclo(2.2.2)octane-7-carbonitrile is C16H23NO3.
What is the molecular weight of 1-tert-Butyl-4-hex-5-ynyl-3,5,8-trioxabicyclo(2.2.2)octane-7-carbonitrile?
The molecular weight of 1-tert-Butyl-4-hex-5-ynyl-3,5,8-trioxabicyclo(2.2.2)octane-7-carbonitrile is 277.1678 g/mol.
Where can I buy 1-tert-Butyl-4-hex-5-ynyl-3,5,8-trioxabicyclo(2.2.2)octane-7-carbonitrile?
You can request a quote for 1-tert-Butyl-4-hex-5-ynyl-3,5,8-trioxabicyclo(2.2.2)octane-7-carbonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-tert-Butyl-4-hex-5-ynyl-3,5,8-trioxabicyclo(2.2.2)octane-7-carbonitrile?
Yes, CoreyChem provides custom synthesis services for 1-tert-Butyl-4-hex-5-ynyl-3,5,8-trioxabicyclo(2.2.2)octane-7-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.