Diethyl isopentylmalonate
TL;DR: Diethyl isopentylmalonate (CAS 5398-08-3) is a chemical compound with molecular formula C12H22O4 and molecular weight 230.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 2-(3-methylbutyl)propanedioate
Also Known As: DIETHYL ISOAMYLMALONATE, Diethyl isopentylmalonate, Diethyl 2-isopentylmalonate, Diethylisoamylmalonate, zlchem 384
| Molecular Formula | C12H22O4 |
|---|---|
| Molecular Weight | 230.15 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 9 |
| Exact Mass | 230.15181 |
| Heavy Atoms | 16 |
| Complexity | 205.0 |
Chemical Identifiers
| CAS Number | 5398-08-3 |
|---|---|
| SMILES | CCOC(=O)C(CCC(C)C)C(=O)OCC |
| InChIKey | MPJCIHOJXMCSIM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Diethyl isopentylmalonate (CAS 5398-08-3), with molecular formula C12H22O4 and molecular weight 230.15 g/mol. IUPAC: diethyl 2-(3-methylbutyl)propanedioate.
Chemical Property Profile of Diethyl isopentylmalonate
Property Insights of Diethyl isopentylmalonate
The XLogP value of 3.1 indicates that Diethyl isopentylmalonate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.6 Ų, Diethyl isopentylmalonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Diethyl isopentylmalonate has 0 hydrogen bond donor(s) and 4 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 Diethyl isopentylmalonate?
The CAS number of Diethyl isopentylmalonate is 5398-08-3.
What is the molecular formula of Diethyl isopentylmalonate?
The molecular formula of Diethyl isopentylmalonate is C12H22O4.
What is the molecular weight of Diethyl isopentylmalonate?
The molecular weight of Diethyl isopentylmalonate is 230.15 g/mol.
Where can I buy Diethyl isopentylmalonate?
You can request a quote for Diethyl isopentylmalonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl isopentylmalonate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl isopentylmalonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.