Diethyl 2-allyl-2-(2-methylallyl)malonate
TL;DR: Diethyl 2-allyl-2-(2-methylallyl)malonate (CAS 57227-16-4) is a chemical compound with molecular formula C14H22O4 and molecular weight 254.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 2-(2-methylprop-2-enyl)-2-prop-2-enylpropanedioate
Also Known As: Butalbital Impurity 1, diethyl allylmethallylmalonate, diethyl 2-allyl-2-(2-methylallyl)malonate, Allylmethallylmalonic acid diethyl ester, Diethyl2-allyl-2-(2-methylallyl)malonate
| Molecular Formula | C14H22O4 |
|---|---|
| Molecular Weight | 254.15 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 10 |
| Exact Mass | 254.15181 |
| Heavy Atoms | 18 |
| Complexity | 313.0 |
Chemical Identifiers
| CAS Number | 57227-16-4 |
|---|---|
| SMILES | CCOC(=O)C(CC=C)(CC(=C)C)C(=O)OCC |
| InChIKey | SBCXXCUHJQSEFQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Diethyl 2-allyl-2-(2-methylallyl)malonate (CAS 57227-16-4), with molecular formula C14H22O4 and molecular weight 254.15 g/mol. IUPAC: diethyl 2-(2-methylprop-2-enyl)-2-prop-2-enylpropanedioate.
Chemical Property Profile of Diethyl 2-allyl-2-(2-methylallyl)malonate
Property Insights of Diethyl 2-allyl-2-(2-methylallyl)malonate
The XLogP value of 3.6 indicates that Diethyl 2-allyl-2-(2-methylallyl)malonate 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 2-allyl-2-(2-methylallyl)malonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Diethyl 2-allyl-2-(2-methylallyl)malonate 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 2-allyl-2-(2-methylallyl)malonate?
The CAS number of Diethyl 2-allyl-2-(2-methylallyl)malonate is 57227-16-4.
What is the molecular formula of Diethyl 2-allyl-2-(2-methylallyl)malonate?
The molecular formula of Diethyl 2-allyl-2-(2-methylallyl)malonate is C14H22O4.
What is the molecular weight of Diethyl 2-allyl-2-(2-methylallyl)malonate?
The molecular weight of Diethyl 2-allyl-2-(2-methylallyl)malonate is 254.15 g/mol.
Where can I buy Diethyl 2-allyl-2-(2-methylallyl)malonate?
You can request a quote for Diethyl 2-allyl-2-(2-methylallyl)malonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl 2-allyl-2-(2-methylallyl)malonate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl 2-allyl-2-(2-methylallyl)malonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.