Ethyl 5-methyl-2-(1-methylethyl)-3-oxohexanoate
TL;DR: Ethyl 5-methyl-2-(1-methylethyl)-3-oxohexanoate (CAS 21728-15-4) is a chemical compound with molecular formula C12H22O3 and molecular weight 214.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 5-methyl-3-oxo-2-propan-2-ylhexanoate
Also Known As: ethyl 5-methyl-3-oxo-2-(propan-2-yl)hexanoate, ethyl 5-methyl-3-oxo-2-propan-2-ylhexanoate, J1.616.393G, Ethyl 5-methyl-2-(1-methylethyl)-3-oxohexanoate, 2-Isopropyl-3-oxo-5-methylhexanoic acid ethyl ester
| Molecular Formula | C12H22O3 |
|---|---|
| Molecular Weight | 214.16 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 214.15689 |
| Heavy Atoms | 15 |
| Complexity | 219.0 |
Chemical Identifiers
| CAS Number | 21728-15-4 |
|---|---|
| SMILES | CCOC(=O)C(C(C)C)C(=O)CC(C)C |
| InChIKey | OTGHQCUPQMXJRO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 5-methyl-2-(1-methylethyl)-3-oxohexanoate (CAS 21728-15-4), with molecular formula C12H22O3 and molecular weight 214.16 g/mol. IUPAC: ethyl 5-methyl-3-oxo-2-propan-2-ylhexanoate.
Chemical Property Profile of Ethyl 5-methyl-2-(1-methylethyl)-3-oxohexanoate
Property Insights of Ethyl 5-methyl-2-(1-methylethyl)-3-oxohexanoate
The XLogP value of 3.0 indicates that Ethyl 5-methyl-2-(1-methylethyl)-3-oxohexanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 43.4 Ų, Ethyl 5-methyl-2-(1-methylethyl)-3-oxohexanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 5-methyl-2-(1-methylethyl)-3-oxohexanoate 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 5-methyl-2-(1-methylethyl)-3-oxohexanoate?
The CAS number of Ethyl 5-methyl-2-(1-methylethyl)-3-oxohexanoate is 21728-15-4.
What is the molecular formula of Ethyl 5-methyl-2-(1-methylethyl)-3-oxohexanoate?
The molecular formula of Ethyl 5-methyl-2-(1-methylethyl)-3-oxohexanoate is C12H22O3.
What is the molecular weight of Ethyl 5-methyl-2-(1-methylethyl)-3-oxohexanoate?
The molecular weight of Ethyl 5-methyl-2-(1-methylethyl)-3-oxohexanoate is 214.16 g/mol.
Where can I buy Ethyl 5-methyl-2-(1-methylethyl)-3-oxohexanoate?
You can request a quote for Ethyl 5-methyl-2-(1-methylethyl)-3-oxohexanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 5-methyl-2-(1-methylethyl)-3-oxohexanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 5-methyl-2-(1-methylethyl)-3-oxohexanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.