Diethyl butylmethylmalonate
TL;DR: Diethyl butylmethylmalonate (CAS 55114-29-9) 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-butyl-2-methylpropanedioate
Also Known As: Diethyl 2-butyl-2-methylmalonate, DIETHYL BUTYLMETHYLMALONATE, diethyl 2-butyl-2-methylpropanedioate, Malonic acid, diethyl ester, NCIOpen2_004721
| Molecular Formula | C12H22O4 |
|---|---|
| Molecular Weight | 230.15 g/mol |
| LogP | 3.2 |
| 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 | 217.0 |
Chemical Identifiers
| CAS Number | 55114-29-9 |
|---|---|
| SMILES | CCCCC(C)(C(=O)OCC)C(=O)OCC |
| InChIKey | VRSFJMZKROGYJJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Diethyl butylmethylmalonate (CAS 55114-29-9), with molecular formula C12H22O4 and molecular weight 230.15 g/mol. IUPAC: diethyl 2-butyl-2-methylpropanedioate.
Chemical Property Profile of Diethyl butylmethylmalonate
Property Insights of Diethyl butylmethylmalonate
The XLogP value of 3.2 indicates that Diethyl butylmethylmalonate 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 butylmethylmalonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Diethyl butylmethylmalonate 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 butylmethylmalonate?
The CAS number of Diethyl butylmethylmalonate is 55114-29-9.
What is the molecular formula of Diethyl butylmethylmalonate?
The molecular formula of Diethyl butylmethylmalonate is C12H22O4.
What is the molecular weight of Diethyl butylmethylmalonate?
The molecular weight of Diethyl butylmethylmalonate is 230.15 g/mol.
Where can I buy Diethyl butylmethylmalonate?
You can request a quote for Diethyl butylmethylmalonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl butylmethylmalonate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl butylmethylmalonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.