1,3-Diethyl 2-(1-methylbutyl)propanedioate
TL;DR: 1,3-Diethyl 2-(1-methylbutyl)propanedioate (CAS 117-47-5) 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-pentan-2-ylpropanedioate
Also Known As: Diethyl (2-pentyl)malonate, Diethyl (1-methylbutyl)malonate, Diethyl 1-Methylbutylmalonate, Diethyl 2-(pentan-2-yl)malonate, Diethyl sec-amyl malonate
| Molecular Formula | C12H22O4 |
|---|---|
| Molecular Weight | 230.15 g/mol |
| LogP | 3.3 |
| 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 | 207.0 |
Chemical Identifiers
| CAS Number | 117-47-5 |
|---|---|
| SMILES | CCCC(C)C(C(=O)OCC)C(=O)OCC |
| InChIKey | RQFSNEWORATSCC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Diethyl 2-(1-methylbutyl)propanedioate (CAS 117-47-5), with molecular formula C12H22O4 and molecular weight 230.15 g/mol. IUPAC: diethyl 2-pentan-2-ylpropanedioate.
Chemical Property Profile of 1,3-Diethyl 2-(1-methylbutyl)propanedioate
Property Insights of 1,3-Diethyl 2-(1-methylbutyl)propanedioate
The XLogP value of 3.3 indicates that 1,3-Diethyl 2-(1-methylbutyl)propanedioate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.6 Ų, 1,3-Diethyl 2-(1-methylbutyl)propanedioate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Diethyl 2-(1-methylbutyl)propanedioate 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 1,3-Diethyl 2-(1-methylbutyl)propanedioate?
The CAS number of 1,3-Diethyl 2-(1-methylbutyl)propanedioate is 117-47-5.
What is the molecular formula of 1,3-Diethyl 2-(1-methylbutyl)propanedioate?
The molecular formula of 1,3-Diethyl 2-(1-methylbutyl)propanedioate is C12H22O4.
What is the molecular weight of 1,3-Diethyl 2-(1-methylbutyl)propanedioate?
The molecular weight of 1,3-Diethyl 2-(1-methylbutyl)propanedioate is 230.15 g/mol.
Where can I buy 1,3-Diethyl 2-(1-methylbutyl)propanedioate?
You can request a quote for 1,3-Diethyl 2-(1-methylbutyl)propanedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Diethyl 2-(1-methylbutyl)propanedioate?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Diethyl 2-(1-methylbutyl)propanedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.