3,3-Dimethyl-2,5-hexanedione
TL;DR: 3,3-Dimethyl-2,5-hexanedione (CAS 866-71-7) is a chemical compound with molecular formula C8H14O2 and molecular weight 142.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,3-dimethylhexane-2,5-dione
Also Known As: 3,3-Dimethyl-2,5-hexanedione, Dimethylacetonylaceton, 3,3-dimethylhexane-2,5-dione, 2,5-Hexanedione, 3,3-dimethyl-, RefChem:90804
| Molecular Formula | C8H14O2 |
|---|---|
| Molecular Weight | 142.10 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 34.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 142.09938 |
| Heavy Atoms | 10 |
| Complexity | 157.0 |
Chemical Identifiers
| CAS Number | 866-71-7 |
|---|---|
| SMILES | CC(=O)CC(C)(C)C(=O)C |
| InChIKey | CRVBWHZZWOZRCY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,3-Dimethyl-2,5-hexanedione (CAS 866-71-7), with molecular formula C8H14O2 and molecular weight 142.10 g/mol. IUPAC: 3,3-dimethylhexane-2,5-dione.
Chemical Property Profile of 3,3-Dimethyl-2,5-hexanedione
Property Insights of 3,3-Dimethyl-2,5-hexanedione
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,3-Dimethyl-2,5-hexanedione. With a topological polar surface area (TPSA) of 34.1 Ų, 3,3-Dimethyl-2,5-hexanedione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,3-Dimethyl-2,5-hexanedione 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 3,3-Dimethyl-2,5-hexanedione?
The CAS number of 3,3-Dimethyl-2,5-hexanedione is 866-71-7.
What is the molecular formula of 3,3-Dimethyl-2,5-hexanedione?
The molecular formula of 3,3-Dimethyl-2,5-hexanedione is C8H14O2.
What is the molecular weight of 3,3-Dimethyl-2,5-hexanedione?
The molecular weight of 3,3-Dimethyl-2,5-hexanedione is 142.10 g/mol.
Where can I buy 3,3-Dimethyl-2,5-hexanedione?
You can request a quote for 3,3-Dimethyl-2,5-hexanedione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,3-Dimethyl-2,5-hexanedione?
Yes, KEHONG BIO provides custom synthesis services for 3,3-Dimethyl-2,5-hexanedione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.