Methyl 3-oxooctanoate
TL;DR: Methyl 3-oxooctanoate (CAS 22348-95-4) 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 3-oxooctanoate
Also Known As: Methyl 3-oxooctanoate, methyl 3-KETOOCTANOATE, Metylcaproylacetate, Octanoic acid, 3-oxo-, methyl ester, methyl3-oxooctanoate
| 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 | 7 |
| Exact Mass | 172.10994 |
| Heavy Atoms | 12 |
| Complexity | 152.0 |
Chemical Identifiers
| CAS Number | 22348-95-4 |
|---|---|
| SMILES | CCCCCC(=O)CC(=O)OC |
| InChIKey | YKLCWZMIZHQGFV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 3-oxooctanoate (CAS 22348-95-4), with molecular formula C9H16O3 and molecular weight 172.11 g/mol. IUPAC: methyl 3-oxooctanoate.
Chemical Property Profile of Methyl 3-oxooctanoate
Property Insights of Methyl 3-oxooctanoate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-oxooctanoate. With a topological polar surface area (TPSA) of 43.4 Ų, Methyl 3-oxooctanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 3-oxooctanoate 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 3-oxooctanoate?
The CAS number of Methyl 3-oxooctanoate is 22348-95-4.
What is the molecular formula of Methyl 3-oxooctanoate?
The molecular formula of Methyl 3-oxooctanoate is C9H16O3.
What is the molecular weight of Methyl 3-oxooctanoate?
The molecular weight of Methyl 3-oxooctanoate is 172.11 g/mol.
Where can I buy Methyl 3-oxooctanoate?
You can request a quote for Methyl 3-oxooctanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-oxooctanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-oxooctanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.