4-氧代环己烷丙酸乙酯
TL;DR: 4-氧代环己烷丙酸乙酯 (CAS 58012-66-1) 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.
4-氧代环己烷丙酸乙酯
ethyl 3-(4-oxocyclohexyl)propanoate
Also Known As: Ethyl 3-(4-oxocyclohexyl)propanoate, Cyclohexanepropionic acid, 4-oxo-, ethyl ester, Ethyl 3-(4-oxocyclohexyl)propanoate #, 3-(4-Oxocyclohexyl)-propionic acid, ethyl ester, Cyclohexanepropanoic acid, 4-oxo-, ethyl ester
| Molecular Formula | C11H18O3 |
|---|---|
| Molecular Weight | 198.13 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 198.1256 |
| Heavy Atoms | 14 |
| Complexity | 201.0 |
Chemical Identifiers
| CAS Number | 58012-66-1 |
|---|---|
| SMILES | CCOC(=O)CCC1CCC(=O)CC1 |
| InChIKey | IPJGROZEJICJSS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-氧代环己烷丙酸乙酯 (CAS 58012-66-1), with molecular formula C11H18O3 and molecular weight 198.13 g/mol. IUPAC: ethyl 3-(4-oxocyclohexyl)propanoate.
Chemical Property Profile of 4-氧代环己烷丙酸乙酯
Property Insights of 4-氧代环己烷丙酸乙酯
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-氧代环己烷丙酸乙酯. With a topological polar surface area (TPSA) of 43.4 Ų, 4-氧代环己烷丙酸乙酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-氧代环己烷丙酸乙酯 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 4-氧代环己烷丙酸乙酯?
The CAS number of 4-氧代环己烷丙酸乙酯 is 58012-66-1.
What is the molecular formula of 4-氧代环己烷丙酸乙酯?
The molecular formula of 4-氧代环己烷丙酸乙酯 is C11H18O3.
What is the molecular weight of 4-氧代环己烷丙酸乙酯?
The molecular weight of 4-氧代环己烷丙酸乙酯 is 198.13 g/mol.
Where can I buy 4-氧代环己烷丙酸乙酯?
You can request a quote for 4-氧代环己烷丙酸乙酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-氧代环己烷丙酸乙酯?
Yes, KEHONG BIO provides custom synthesis services for 4-氧代环己烷丙酸乙酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.