Diethyl ethyl(2-methylprop-2-en-1-yl)propanedioate
TL;DR: Diethyl ethyl(2-methylprop-2-en-1-yl)propanedioate (CAS 63487-40-1) is a chemical compound with molecular formula C13H22O4 and molecular weight 242.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate
Also Known As: diethyl ethyl(2-methylprop-2-en-1-yl)propanedioate, diethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate, 1-Ethyl-3-methyl-3-buten-1,1-dicarbonsaeurediethylester, Propanedioic acid,2-ethyl-2-(2-methyl-2-propen-1-yl)-, 1,3-diethyl ester, RefChem:337981
| Molecular Formula | C13H22O4 |
|---|---|
| Molecular Weight | 242.15 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 9 |
| Exact Mass | 242.15181 |
| Heavy Atoms | 17 |
| Complexity | 276.0 |
Chemical Identifiers
| CAS Number | 63487-40-1 |
|---|---|
| SMILES | CCC(CC(=C)C)(C(=O)OCC)C(=O)OCC |
| InChIKey | NSFDDFXMHIQMNJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Diethyl ethyl(2-methylprop-2-en-1-yl)propanedioate (CAS 63487-40-1), with molecular formula C13H22O4 and molecular weight 242.15 g/mol. IUPAC: diethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate.
Chemical Property Profile of Diethyl ethyl(2-methylprop-2-en-1-yl)propanedioate
Property Insights of Diethyl ethyl(2-methylprop-2-en-1-yl)propanedioate
The XLogP value of 3.4 indicates that Diethyl ethyl(2-methylprop-2-en-1-yl)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, Diethyl ethyl(2-methylprop-2-en-1-yl)propanedioate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Diethyl ethyl(2-methylprop-2-en-1-yl)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 Diethyl ethyl(2-methylprop-2-en-1-yl)propanedioate?
The CAS number of Diethyl ethyl(2-methylprop-2-en-1-yl)propanedioate is 63487-40-1.
What is the molecular formula of Diethyl ethyl(2-methylprop-2-en-1-yl)propanedioate?
The molecular formula of Diethyl ethyl(2-methylprop-2-en-1-yl)propanedioate is C13H22O4.
What is the molecular weight of Diethyl ethyl(2-methylprop-2-en-1-yl)propanedioate?
The molecular weight of Diethyl ethyl(2-methylprop-2-en-1-yl)propanedioate is 242.15 g/mol.
Where can I buy Diethyl ethyl(2-methylprop-2-en-1-yl)propanedioate?
You can request a quote for Diethyl ethyl(2-methylprop-2-en-1-yl)propanedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl ethyl(2-methylprop-2-en-1-yl)propanedioate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl ethyl(2-methylprop-2-en-1-yl)propanedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.