Methyl 2,2,4-trimethyl-3-oxopentanoate
TL;DR: Methyl 2,2,4-trimethyl-3-oxopentanoate (CAS 918-71-8) 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.
methyl 2,2,4-trimethyl-3-oxopentanoate
Also Known As: methyl 2,2,4-trimethyl-3-oxopentanoate, methyl 2,2,4-trimethyl-3-ketovalerate, 2,2,4-trimethyl-3-oxo-pentanoic acid methyl ester, J1.178.867J, Valeric acid, 2,2,4-trimethyl-3-oxo-, methyl ester
| Molecular Formula | C9H16O3 |
|---|---|
| Molecular Weight | 172.11 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 172.10994 |
| Heavy Atoms | 12 |
| Complexity | 192.0 |
Chemical Identifiers
| CAS Number | 918-71-8 |
|---|---|
| SMILES | CC(C)C(=O)C(C)(C)C(=O)OC |
| InChIKey | FDKLXJMFRMSQAA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 2,2,4-trimethyl-3-oxopentanoate (CAS 918-71-8), with molecular formula C9H16O3 and molecular weight 172.11 g/mol. IUPAC: methyl 2,2,4-trimethyl-3-oxopentanoate.
Chemical Property Profile of Methyl 2,2,4-trimethyl-3-oxopentanoate
Property Insights of Methyl 2,2,4-trimethyl-3-oxopentanoate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2,2,4-trimethyl-3-oxopentanoate. With a topological polar surface area (TPSA) of 43.4 Ų, Methyl 2,2,4-trimethyl-3-oxopentanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 2,2,4-trimethyl-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 Methyl 2,2,4-trimethyl-3-oxopentanoate?
The CAS number of Methyl 2,2,4-trimethyl-3-oxopentanoate is 918-71-8.
What is the molecular formula of Methyl 2,2,4-trimethyl-3-oxopentanoate?
The molecular formula of Methyl 2,2,4-trimethyl-3-oxopentanoate is C9H16O3.
What is the molecular weight of Methyl 2,2,4-trimethyl-3-oxopentanoate?
The molecular weight of Methyl 2,2,4-trimethyl-3-oxopentanoate is 172.11 g/mol.
Where can I buy Methyl 2,2,4-trimethyl-3-oxopentanoate?
You can request a quote for Methyl 2,2,4-trimethyl-3-oxopentanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2,2,4-trimethyl-3-oxopentanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2,2,4-trimethyl-3-oxopentanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.