3-(3-Methylbutyl)hept-6-yn-2-one
TL;DR: 3-(3-Methylbutyl)hept-6-yn-2-one (CAS 147120-54-5) is a chemical compound with molecular formula C12H20O and molecular weight 180.15141 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-(3-methylbutyl)hept-6-yn-2-one
Also Known As: 3-Isopentyl-6-heptyn-2-one, 3-(3-methylbutyl)hept-6-yn-2-one
Technical Specifications
| Molecular Formula | C12H20O |
| Molecular Weight | 180.15141 g/mol |
| XLogP | 3.1 |
| Topological Polar Surface Area (TPSA) | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 6 |
| Exact Mass | 180.15141 Da |
| Heavy Atoms | 13 |
| Complexity | 194.0 |
| SMILES | CC(C)CCC(CCC#C)C(=O)C |
| InChIKey | OZFJCPFMRSYYMC-UHFFFAOYSA-N |
Chemical Property Profile of 3-(3-Methylbutyl)hept-6-yn-2-one
Property Insights of 3-(3-Methylbutyl)hept-6-yn-2-one
The XLogP value of 3.1 indicates that 3-(3-Methylbutyl)hept-6-yn-2-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 17.1 Ų, 3-(3-Methylbutyl)hept-6-yn-2-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(3-Methylbutyl)hept-6-yn-2-one has 0 hydrogen bond donor(s) and 1 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 3-(3-Methylbutyl)hept-6-yn-2-one?
The CAS number of 3-(3-Methylbutyl)hept-6-yn-2-one is 147120-54-5.
What is the molecular formula of 3-(3-Methylbutyl)hept-6-yn-2-one?
The molecular formula of 3-(3-Methylbutyl)hept-6-yn-2-one is C12H20O.
What is the molecular weight of 3-(3-Methylbutyl)hept-6-yn-2-one?
The molecular weight of 3-(3-Methylbutyl)hept-6-yn-2-one is 180.15141 g/mol.
Where can I buy 3-(3-Methylbutyl)hept-6-yn-2-one?
You can request a quote for 3-(3-Methylbutyl)hept-6-yn-2-one directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-(3-Methylbutyl)hept-6-yn-2-one?
Yes, CoreyChem provides custom synthesis services for 3-(3-Methylbutyl)hept-6-yn-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.