Ethyl 4,4-dimethyl-2-oxocyclohexanecarboxylate
TL;DR: Ethyl 4,4-dimethyl-2-oxocyclohexanecarboxylate (CAS 4093-88-3) is a chemical compound with molecular formula C11H18O3 and molecular weight 198.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate
Also Known As: ethyl 4,4-dimethyl-2-oxocyclohexanecarboxylate, ethyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate, ethyl4,4-dimethyl-2-oxocyclohexanecarboxylate, Cyclohexanecarboxylicacid, 4,4-dimethyl-2-oxo-, ethyl ester, 4,4-dimethyl-2-oxo-cyclohexanecarboxylic acid ethyl ester
| Molecular Formula | C11H18O3 |
|---|---|
| Molecular Weight | 198.13 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 198.1256 |
| Heavy Atoms | 14 |
| Complexity | 243.0 |
Chemical Identifiers
| CAS Number | 4093-88-3 |
|---|---|
| SMILES | CCOC(=O)C1CCC(CC1=O)(C)C |
| InChIKey | UVFZWFKYBXSSKQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 4,4-dimethyl-2-oxocyclohexanecarboxylate (CAS 4093-88-3), with molecular formula C11H18O3 and molecular weight 198.13 g/mol. IUPAC: ethyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate.
Chemical Property Profile of Ethyl 4,4-dimethyl-2-oxocyclohexanecarboxylate
Property Insights of Ethyl 4,4-dimethyl-2-oxocyclohexanecarboxylate
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4,4-dimethyl-2-oxocyclohexanecarboxylate. With a topological polar surface area (TPSA) of 43.4 Ų, Ethyl 4,4-dimethyl-2-oxocyclohexanecarboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 4,4-dimethyl-2-oxocyclohexanecarboxylate 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 Ethyl 4,4-dimethyl-2-oxocyclohexanecarboxylate?
The CAS number of Ethyl 4,4-dimethyl-2-oxocyclohexanecarboxylate is 4093-88-3.
What is the molecular formula of Ethyl 4,4-dimethyl-2-oxocyclohexanecarboxylate?
The molecular formula of Ethyl 4,4-dimethyl-2-oxocyclohexanecarboxylate is C11H18O3.
What is the molecular weight of Ethyl 4,4-dimethyl-2-oxocyclohexanecarboxylate?
The molecular weight of Ethyl 4,4-dimethyl-2-oxocyclohexanecarboxylate is 198.13 g/mol.
Where can I buy Ethyl 4,4-dimethyl-2-oxocyclohexanecarboxylate?
You can request a quote for Ethyl 4,4-dimethyl-2-oxocyclohexanecarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4,4-dimethyl-2-oxocyclohexanecarboxylate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4,4-dimethyl-2-oxocyclohexanecarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.