3-(3',6'-Dioxo-2',4'-dimethylcyclohexa-1',4'-diene)-3,3-dimethylpropionic acid
TL;DR: 3-(3',6'-Dioxo-2',4'-dimethylcyclohexa-1',4'-diene)-3,3-dimethylpropionic acid (CAS 133544-77-1) is a chemical compound with molecular formula C13H16O4 and molecular weight 236.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid
Also Known As: 3-Ddcdp, 3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid, 3-(3',6'-Dioxo-2',4'-dimethylcyclohexa-1',4'-diene)-3,3-dimethylpropionic acid, 1,4-Cyclohexadiene-1-propanoic acid, beta,beta,2,4-tetramethyl-3,6-dioxo-, 3,3-Dimethyl-3-(2,4-dimethyl-3,6-dioxo-1,4-cyclohexadienyl)propanoic acid
| Molecular Formula | C13H16O4 |
|---|---|
| Molecular Weight | 236.10 g/mol |
| LogP | 1.9019 |
| Topological Polar Surface Area | 71.44 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 236.10486 |
| Heavy Atoms | 17 |
| Complexity | 463.81113 |
Chemical Identifiers
| CAS Number | 133544-77-1 |
|---|---|
| SMILES | CC1=CC(=O)C(=C(C1=O)C)C(C)(C)CC(=O)O |
Product Overview
3-(3',6'-Dioxo-2',4'-dimethylcyclohexa-1',4'-diene)-3,3-dimethylpropionic acid (CAS 133544-77-1), with molecular formula C13H16O4 and molecular weight 236.10 g/mol. IUPAC: 3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid.
Chemical Property Profile of 3-(3',6'-Dioxo-2',4'-dimethylcyclohexa-1',4'-diene)-3,3-dimethylpropionic acid
Property Insights of 3-(3',6'-Dioxo-2',4'-dimethylcyclohexa-1',4'-diene)-3,3-dimethylpropionic acid
The XLogP value of 1.9019 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(3',6'-Dioxo-2',4'-dimethylcyclohexa-1',4'-diene)-3,3-dimethylpropionic acid. The TPSA of 71.44 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(3',6'-Dioxo-2',4'-dimethylcyclohexa-1',4'-diene)-3,3-dimethylpropionic acid. Following Lipinski's Rule of Five, 3-(3',6'-Dioxo-2',4'-dimethylcyclohexa-1',4'-diene)-3,3-dimethylpropionic acid 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 3-(3',6'-Dioxo-2',4'-dimethylcyclohexa-1',4'-diene)-3,3-dimethylpropionic acid?
The CAS number of 3-(3',6'-Dioxo-2',4'-dimethylcyclohexa-1',4'-diene)-3,3-dimethylpropionic acid is 133544-77-1.
What is the molecular formula of 3-(3',6'-Dioxo-2',4'-dimethylcyclohexa-1',4'-diene)-3,3-dimethylpropionic acid?
The molecular formula of 3-(3',6'-Dioxo-2',4'-dimethylcyclohexa-1',4'-diene)-3,3-dimethylpropionic acid is C13H16O4.
What is the molecular weight of 3-(3',6'-Dioxo-2',4'-dimethylcyclohexa-1',4'-diene)-3,3-dimethylpropionic acid?
The molecular weight of 3-(3',6'-Dioxo-2',4'-dimethylcyclohexa-1',4'-diene)-3,3-dimethylpropionic acid is 236.10 g/mol.
Where can I buy 3-(3',6'-Dioxo-2',4'-dimethylcyclohexa-1',4'-diene)-3,3-dimethylpropionic acid?
You can request a quote for 3-(3',6'-Dioxo-2',4'-dimethylcyclohexa-1',4'-diene)-3,3-dimethylpropionic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(3',6'-Dioxo-2',4'-dimethylcyclohexa-1',4'-diene)-3,3-dimethylpropionic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(3',6'-Dioxo-2',4'-dimethylcyclohexa-1',4'-diene)-3,3-dimethylpropionic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.