Dimethyl butylmalonate
TL;DR: Dimethyl butylmalonate (CAS 517-63-5) is a chemical compound with molecular formula C9H16O4 and molecular weight 188.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 2-butylpropanedioate
Also Known As: Dimethyl butylmalonate, Dimethylbutylmalonate, dimethyl 2-butylpropanedioate, Pregabalin Impurity 94, Dimethyl 2-butylmalonate
| Molecular Formula | C9H16O4 |
|---|---|
| Molecular Weight | 188.10 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 188.10486 |
| Heavy Atoms | 13 |
| Complexity | 160.0 |
Chemical Identifiers
| CAS Number | 517-63-5 |
|---|---|
| SMILES | CCCCC(C(=O)OC)C(=O)OC |
| InChIKey | UVCBPUQNMGFVAA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Dimethyl butylmalonate (CAS 517-63-5), with molecular formula C9H16O4 and molecular weight 188.10 g/mol. IUPAC: dimethyl 2-butylpropanedioate.
Chemical Property Profile of Dimethyl butylmalonate
Property Insights of Dimethyl butylmalonate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dimethyl butylmalonate. With a topological polar surface area (TPSA) of 52.6 Ų, Dimethyl butylmalonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Dimethyl butylmalonate 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 Dimethyl butylmalonate?
The CAS number of Dimethyl butylmalonate is 517-63-5.
What is the molecular formula of Dimethyl butylmalonate?
The molecular formula of Dimethyl butylmalonate is C9H16O4.
What is the molecular weight of Dimethyl butylmalonate?
The molecular weight of Dimethyl butylmalonate is 188.10 g/mol.
Where can I buy Dimethyl butylmalonate?
You can request a quote for Dimethyl butylmalonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dimethyl butylmalonate?
Yes, KEHONG BIO provides custom synthesis services for Dimethyl butylmalonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.