1,3-Cyclohexanedione, 5,5-dimethyl-2-(1-oxobutyl)-
TL;DR: 1,3-Cyclohexanedione, 5,5-dimethyl-2-(1-oxobutyl)- (CAS 57293-99-9) is a chemical compound with molecular formula C12H18O3 and molecular weight 210.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-butanoyl-5,5-dimethylcyclohexane-1,3-dione
Also Known As: 2-Butyryldimedone, 2-Butyryldimedon, 2-butanoyl-5,5-dimethylcyclohexane-1,3-dione, 1,3-Cyclohexanedione, 5,5-dimethyl-2-(1-oxobutyl)-, J3.590.111F
| Molecular Formula | C12H18O3 |
|---|---|
| Molecular Weight | 210.13 g/mol |
| LogP | 1.93 |
| Topological Polar Surface Area | 51.21 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 210.1256 |
| Heavy Atoms | 15 |
| Complexity | 281.9891 |
Chemical Identifiers
| CAS Number | 57293-99-9 |
|---|---|
| SMILES | CCCC(=O)C1C(=O)CC(CC1=O)(C)C |
Product Overview
1,3-Cyclohexanedione, 5,5-dimethyl-2-(1-oxobutyl)- (CAS 57293-99-9), with molecular formula C12H18O3 and molecular weight 210.13 g/mol. IUPAC: 2-butanoyl-5,5-dimethylcyclohexane-1,3-dione.
Chemical Property Profile of 1,3-Cyclohexanedione, 5,5-dimethyl-2-(1-oxobutyl)-
Property Insights of 1,3-Cyclohexanedione, 5,5-dimethyl-2-(1-oxobutyl)-
The XLogP value of 1.93 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Cyclohexanedione, 5,5-dimethyl-2-(1-oxobutyl)-. With a topological polar surface area (TPSA) of 51.21 Ų, 1,3-Cyclohexanedione, 5,5-dimethyl-2-(1-oxobutyl)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Cyclohexanedione, 5,5-dimethyl-2-(1-oxobutyl)- has 0 hydrogen bond donor(s) and 3 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 1,3-Cyclohexanedione, 5,5-dimethyl-2-(1-oxobutyl)-?
The CAS number of 1,3-Cyclohexanedione, 5,5-dimethyl-2-(1-oxobutyl)- is 57293-99-9.
What is the molecular formula of 1,3-Cyclohexanedione, 5,5-dimethyl-2-(1-oxobutyl)-?
The molecular formula of 1,3-Cyclohexanedione, 5,5-dimethyl-2-(1-oxobutyl)- is C12H18O3.
What is the molecular weight of 1,3-Cyclohexanedione, 5,5-dimethyl-2-(1-oxobutyl)-?
The molecular weight of 1,3-Cyclohexanedione, 5,5-dimethyl-2-(1-oxobutyl)- is 210.13 g/mol.
Where can I buy 1,3-Cyclohexanedione, 5,5-dimethyl-2-(1-oxobutyl)-?
You can request a quote for 1,3-Cyclohexanedione, 5,5-dimethyl-2-(1-oxobutyl)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Cyclohexanedione, 5,5-dimethyl-2-(1-oxobutyl)-?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Cyclohexanedione, 5,5-dimethyl-2-(1-oxobutyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.