2-Oxocanone
TL;DR: 2-Oxocanone (CAS 539-87-7) is a chemical compound with molecular formula C1CCCOC(=O)CC1 and molecular weight 128.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
oxocan-2-one
Also Known As: oxocan-2-one, Heptanolactone, 2-oxocanone, c-caprolactam, 1-Oxacyclooctane-2-one
| Molecular Formula | C1CCCOC(=O)CC1 |
|---|---|
| Molecular Weight | 128.08 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 128.08372 |
| Heavy Atoms | 9 |
| Complexity | 99.0 |
Chemical Identifiers
| CAS Number | 539-87-7 |
|---|---|
| SMILES | C1CCCOC(=O)CC1 |
| InChIKey | BTLSLHNLDQCWKS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Oxocanone (CAS 539-87-7), with molecular formula C1CCCOC(=O)CC1 and molecular weight 128.08 g/mol. IUPAC: oxocan-2-one.
Chemical Property Profile of 2-Oxocanone
Property Insights of 2-Oxocanone
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Oxocanone. With a topological polar surface area (TPSA) of 26.3 Ų, 2-Oxocanone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Oxocanone 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
Frequently Asked Questions
What is the CAS number of 2-Oxocanone?
The CAS number of 2-Oxocanone is 539-87-7.
What is the molecular formula of 2-Oxocanone?
The molecular formula of 2-Oxocanone is C1CCCOC(=O)CC1.
What is the molecular weight of 2-Oxocanone?
The molecular weight of 2-Oxocanone is 128.08 g/mol.
Where can I buy 2-Oxocanone?
You can request a quote for 2-Oxocanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Oxocanone?
Yes, KEHONG BIO provides custom synthesis services for 2-Oxocanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.