3,3,5-Trimethyloxepan-2-one
TL;DR: 3,3,5-Trimethyloxepan-2-one (CAS 56305-13-6) is a chemical compound with molecular formula C9H16O2 and molecular weight 156.11504 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3,3,5-trimethyloxepan-2-one
Also Known As: 3,3,5-Trimethyloxepan-2-one, 3,3,5-Trimethyl-2-oxepanone, 2-Oxepanone,3,3,5-trimethyl-, EINECS 260-103-3
Application Areas
Top 5 of 1 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C9H16O2 |
| Molecular Weight | 156.11504 g/mol |
| XLogP | 2.3 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 156.11504 Da |
| Heavy Atoms | 11 |
| Complexity | 161.0 |
| SMILES | CC1CCOC(=O)C(C1)(C)C |
| InChIKey | JRFFZQFBDMFGRM-UHFFFAOYSA-N |
Chemical Property Profile of 3,3,5-Trimethyloxepan-2-one
Property Insights of 3,3,5-Trimethyloxepan-2-one
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,3,5-Trimethyloxepan-2-one. With a topological polar surface area (TPSA) of 26.3 Ų, 3,3,5-Trimethyloxepan-2-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,3,5-Trimethyloxepan-2-one 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 3,3,5-Trimethyloxepan-2-one?
The CAS number of 3,3,5-Trimethyloxepan-2-one is 56305-13-6.
What is the molecular formula of 3,3,5-Trimethyloxepan-2-one?
The molecular formula of 3,3,5-Trimethyloxepan-2-one is C9H16O2.
What is the molecular weight of 3,3,5-Trimethyloxepan-2-one?
The molecular weight of 3,3,5-Trimethyloxepan-2-one is 156.11504 g/mol.
Where can I buy 3,3,5-Trimethyloxepan-2-one?
You can request a quote for 3,3,5-Trimethyloxepan-2-one directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3,3,5-Trimethyloxepan-2-one?
Yes, CoreyChem provides custom synthesis services for 3,3,5-Trimethyloxepan-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.