Isopropyl hydrogen adipate
TL;DR: Isopropyl hydrogen adipate (CAS 52221-06-4) 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.
6-oxo-6-propan-2-yloxyhexanoic acid
Also Known As: Isopropyl hydrogen adipate, isopropylhydrogenadipate, 6-isopropoxy-6-oxohexanoic acid, 6-oxo-6-propan-2-yloxyhexanoic acid, Hexanedioic acid 1-isopropyl ester
| Molecular Formula | C9H16O4 |
|---|---|
| Molecular Weight | 188.10 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 188.10486 |
| Heavy Atoms | 13 |
| Complexity | 174.0 |
Chemical Identifiers
| CAS Number | 52221-06-4 |
|---|---|
| SMILES | CC(C)OC(=O)CCCCC(=O)O |
| InChIKey | BRPCDOLEVHTTRE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 18 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isopropyl hydrogen adipate (CAS 52221-06-4), with molecular formula C9H16O4 and molecular weight 188.10 g/mol. IUPAC: 6-oxo-6-propan-2-yloxyhexanoic acid.
Chemical Property Profile of Isopropyl hydrogen adipate
Property Insights of Isopropyl hydrogen adipate
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isopropyl hydrogen adipate. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Isopropyl hydrogen adipate. Following Lipinski's Rule of Five, Isopropyl hydrogen adipate has 1 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 Isopropyl hydrogen adipate?
The CAS number of Isopropyl hydrogen adipate is 52221-06-4.
What is the molecular formula of Isopropyl hydrogen adipate?
The molecular formula of Isopropyl hydrogen adipate is C9H16O4.
What is the molecular weight of Isopropyl hydrogen adipate?
The molecular weight of Isopropyl hydrogen adipate is 188.10 g/mol.
Where can I buy Isopropyl hydrogen adipate?
You can request a quote for Isopropyl hydrogen adipate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isopropyl hydrogen adipate?
Yes, KEHONG BIO provides custom synthesis services for Isopropyl hydrogen adipate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.