Ethyl 2-(5,5-dimethyl-3-oxo-1-cyclohexenyloxy)acetate
TL;DR: Ethyl 2-(5,5-dimethyl-3-oxo-1-cyclohexenyloxy)acetate (CAS 72670-85-0) is a chemical compound with molecular formula C12H18O4 and molecular weight 226.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxyacetate
Also Known As: ETHYL 2-(5,5-DIMETHYL-3-OXO-1-CYCLOHEXENYLOXY)ACETATE, 1,1-Dimethyl-3-(carbethoxymethyl-oxy)-5-oxo-cyclohexen-3, ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxyacetate, Ethyl 2-[(5,5-dimethyl-3-oxo-1-cyclohexenyl)oxy]acetate, 668-719-8
| Molecular Formula | C12H18O4 |
|---|---|
| Molecular Weight | 226.12 g/mol |
| LogP | 1.8391 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 226.12051 |
| Heavy Atoms | 16 |
| Complexity | 314.98044 |
Chemical Identifiers
| CAS Number | 72670-85-0 |
|---|---|
| SMILES | CCOC(=O)COC1=CC(=O)CC(C1)(C)C |
Product Overview
Ethyl 2-(5,5-dimethyl-3-oxo-1-cyclohexenyloxy)acetate (CAS 72670-85-0), with molecular formula C12H18O4 and molecular weight 226.12 g/mol. IUPAC: ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxyacetate.
Chemical Property Profile of Ethyl 2-(5,5-dimethyl-3-oxo-1-cyclohexenyloxy)acetate
Property Insights of Ethyl 2-(5,5-dimethyl-3-oxo-1-cyclohexenyloxy)acetate
The XLogP value of 1.8391 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-(5,5-dimethyl-3-oxo-1-cyclohexenyloxy)acetate. With a topological polar surface area (TPSA) of 52.6 Ų, Ethyl 2-(5,5-dimethyl-3-oxo-1-cyclohexenyloxy)acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 2-(5,5-dimethyl-3-oxo-1-cyclohexenyloxy)acetate has 0 hydrogen bond donor(s) and 4 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 2-(5,5-dimethyl-3-oxo-1-cyclohexenyloxy)acetate?
The CAS number of Ethyl 2-(5,5-dimethyl-3-oxo-1-cyclohexenyloxy)acetate is 72670-85-0.
What is the molecular formula of Ethyl 2-(5,5-dimethyl-3-oxo-1-cyclohexenyloxy)acetate?
The molecular formula of Ethyl 2-(5,5-dimethyl-3-oxo-1-cyclohexenyloxy)acetate is C12H18O4.
What is the molecular weight of Ethyl 2-(5,5-dimethyl-3-oxo-1-cyclohexenyloxy)acetate?
The molecular weight of Ethyl 2-(5,5-dimethyl-3-oxo-1-cyclohexenyloxy)acetate is 226.12 g/mol.
Where can I buy Ethyl 2-(5,5-dimethyl-3-oxo-1-cyclohexenyloxy)acetate?
You can request a quote for Ethyl 2-(5,5-dimethyl-3-oxo-1-cyclohexenyloxy)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-(5,5-dimethyl-3-oxo-1-cyclohexenyloxy)acetate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-(5,5-dimethyl-3-oxo-1-cyclohexenyloxy)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.