2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione
TL;DR: 2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione (CAS 172611-72-2) is a chemical compound with molecular formula C13H20O3 and molecular weight 224.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1-hydroxy-3-methylbutylidene)-5,5-dimethylcyclohexane-1,3-dione
Also Known As: ivDde-OH, 2-Isovaleryldimedone, 2-(1-hydroxy-3-methylbutylidene)-5,5-dimethylcyclohexane-1,3-dione, 2-(1-Hydroxy-3-methylbutylidene)dimedone, 2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione
| Molecular Formula | C13H20O3 |
|---|---|
| Molecular Weight | 224.14 g/mol |
| LogP | 2.8028 |
| Topological Polar Surface Area | 54.37 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 224.14125 |
| Heavy Atoms | 16 |
| Complexity | 326.1892 |
Chemical Identifiers
| CAS Number | 172611-72-2 |
|---|---|
| SMILES | CC(C)CC(=C1C(=O)CC(CC1=O)(C)C)O |
Product Overview
2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione (CAS 172611-72-2), with molecular formula C13H20O3 and molecular weight 224.14 g/mol. IUPAC: 2-(1-hydroxy-3-methylbutylidene)-5,5-dimethylcyclohexane-1,3-dione.
Chemical Property Profile of 2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione
Property Insights of 2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione
The XLogP value of 2.8028 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione. With a topological polar surface area (TPSA) of 54.37 Ų, 2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione has 1 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 2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione?
The CAS number of 2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione is 172611-72-2.
What is the molecular formula of 2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione?
The molecular formula of 2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione is C13H20O3.
What is the molecular weight of 2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione?
The molecular weight of 2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione is 224.14 g/mol.
Where can I buy 2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione?
You can request a quote for 2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione?
Yes, KEHONG BIO provides custom synthesis services for 2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.