Propan-1,3-dioic acid, di(3-methylbutyl) ester
TL;DR: Propan-1,3-dioic acid, di(3-methylbutyl) ester (CAS 64617-96-5) is a chemical compound with molecular formula C13H24O4 and molecular weight 244.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis(3-methylbutyl) propanedioate
Also Known As: Diisopentyl malonate, Diisopentyl malonate #, bis(3-methylbutyl) propanedioate, malonic acid diisopentyl ester, Propan-1,3-dioic acid, di[3-methylbutyl] ester
| Molecular Formula | C13H24O4 |
|---|---|
| Molecular Weight | 244.17 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 | 244.16747 |
| Heavy Atoms | 17 |
| Complexity | 210.0 |
Chemical Identifiers
| CAS Number | 64617-96-5 |
|---|---|
| SMILES | CC(C)CCOC(=O)CC(=O)OCCC(C)C |
| InChIKey | MZXKSEBRMIOIIE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Propan-1,3-dioic acid, di(3-methylbutyl) ester (CAS 64617-96-5), with molecular formula C13H24O4 and molecular weight 244.17 g/mol. IUPAC: bis(3-methylbutyl) propanedioate.
Chemical Property Profile of Propan-1,3-dioic acid, di(3-methylbutyl) ester
Property Insights of Propan-1,3-dioic acid, di(3-methylbutyl) ester
The XLogP value of 3.6 indicates that Propan-1,3-dioic acid, di(3-methylbutyl) ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.6 Ų, Propan-1,3-dioic acid, di(3-methylbutyl) ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Propan-1,3-dioic acid, di(3-methylbutyl) ester 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 Propan-1,3-dioic acid, di(3-methylbutyl) ester?
The CAS number of Propan-1,3-dioic acid, di(3-methylbutyl) ester is 64617-96-5.
What is the molecular formula of Propan-1,3-dioic acid, di(3-methylbutyl) ester?
The molecular formula of Propan-1,3-dioic acid, di(3-methylbutyl) ester is C13H24O4.
What is the molecular weight of Propan-1,3-dioic acid, di(3-methylbutyl) ester?
The molecular weight of Propan-1,3-dioic acid, di(3-methylbutyl) ester is 244.17 g/mol.
Where can I buy Propan-1,3-dioic acid, di(3-methylbutyl) ester?
You can request a quote for Propan-1,3-dioic acid, di(3-methylbutyl) ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Propan-1,3-dioic acid, di(3-methylbutyl) ester?
Yes, KEHONG BIO provides custom synthesis services for Propan-1,3-dioic acid, di(3-methylbutyl) ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.