Docosanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester
TL;DR: Docosanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester (CAS 53161-46-9) is a chemical compound with molecular formula C27H54O5 and molecular weight 458.40 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docosanoate
Also Known As: Pentaerythritol monobehenate, pentaerythritol behenate, pentaerythrityl monobehenate, Pentaerythritol docosanoate, 3-Hydroxy-2,2-bis(hydroxymethyl)propyl docosanoate
| Molecular Formula | C27H54O5 |
|---|---|
| Molecular Weight | 458.40 g/mol |
| LogP | 8.8 |
| Topological Polar Surface Area | 87.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 26 |
| Exact Mass | 458.39713 |
| Heavy Atoms | 32 |
| Complexity | 387.0 |
Chemical Identifiers
| CAS Number | 53161-46-9 |
|---|---|
| SMILES | CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO |
| InChIKey | ZKIVRAADAKTRIO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Docosanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester (CAS 53161-46-9), with molecular formula C27H54O5 and molecular weight 458.40 g/mol. IUPAC: [3-hydroxy-2,2-bis(hydroxymethyl)propyl] docosanoate.
Chemical Property Profile of Docosanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester
Property Insights of Docosanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester
The XLogP value of 8.8 indicates that Docosanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 87.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Docosanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester. Following Lipinski's Rule of Five, Docosanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester has 3 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Docosanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester?
The CAS number of Docosanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester is 53161-46-9.
What is the molecular formula of Docosanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester?
The molecular formula of Docosanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester is C27H54O5.
What is the molecular weight of Docosanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester?
The molecular weight of Docosanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester is 458.40 g/mol.
Where can I buy Docosanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester?
You can request a quote for Docosanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Docosanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester?
Yes, KEHONG BIO provides custom synthesis services for Docosanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.