Ethyl 2,2-dimethyl-3-oxopentanoate
TL;DR: Ethyl 2,2-dimethyl-3-oxopentanoate (CAS 57959-48-5) is a chemical compound with molecular formula C9H16O3 and molecular weight 172.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2,2-dimethyl-3-oxopentanoate
Also Known As: Ethyl 2,2-dimethyl-3-oxopentanoate, Pentanoic acid, 2,2-dimethyl-3-oxo-, ethyl ester, ethyl 2,2-dimethyl-3-oxo-pentanoate, Ethyl 2,2-dimethyl-3-oxopentanoate #, 2,2-Dimethyl-3-oxo-valeriansaeure-aethylester
| Molecular Formula | C9H16O3 |
|---|---|
| Molecular Weight | 172.11 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 172.10994 |
| Heavy Atoms | 12 |
| Complexity | 182.0 |
Chemical Identifiers
| CAS Number | 57959-48-5 |
|---|---|
| SMILES | CCC(=O)C(C)(C)C(=O)OCC |
| InChIKey | WIOMWIBESRUZSR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 2,2-dimethyl-3-oxopentanoate (CAS 57959-48-5), with molecular formula C9H16O3 and molecular weight 172.11 g/mol. IUPAC: ethyl 2,2-dimethyl-3-oxopentanoate.
Chemical Property Profile of Ethyl 2,2-dimethyl-3-oxopentanoate
Property Insights of Ethyl 2,2-dimethyl-3-oxopentanoate
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2,2-dimethyl-3-oxopentanoate. With a topological polar surface area (TPSA) of 43.4 Ų, Ethyl 2,2-dimethyl-3-oxopentanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 2,2-dimethyl-3-oxopentanoate 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 2,2-dimethyl-3-oxopentanoate?
The CAS number of Ethyl 2,2-dimethyl-3-oxopentanoate is 57959-48-5.
What is the molecular formula of Ethyl 2,2-dimethyl-3-oxopentanoate?
The molecular formula of Ethyl 2,2-dimethyl-3-oxopentanoate is C9H16O3.
What is the molecular weight of Ethyl 2,2-dimethyl-3-oxopentanoate?
The molecular weight of Ethyl 2,2-dimethyl-3-oxopentanoate is 172.11 g/mol.
Where can I buy Ethyl 2,2-dimethyl-3-oxopentanoate?
You can request a quote for Ethyl 2,2-dimethyl-3-oxopentanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2,2-dimethyl-3-oxopentanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2,2-dimethyl-3-oxopentanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.