Ethaneperoxoic acid, 1-cyano-4,4-dimethyl-1-phenylpentyl ester
TL;DR: Ethaneperoxoic acid, 1-cyano-4,4-dimethyl-1-phenylpentyl ester (CAS 58422-75-6) is a chemical compound with molecular formula C16H21NO3 and molecular weight 275.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1-cyano-4,4-dimethyl-1-phenylpentyl) ethaneperoxoate
Also Known As: Ethaneperoxoic acid, 1-cyano-4,4-dimethyl-1-phenylpentyl ester, 1-Cyano-4,4-dimethyl-1-phenylpentyl ethaneperoxoate, 2-Peracetoxy-2-phenyl-5,5-dimethylhexannitril, (1-cyano-4,4-dimethyl-1-phenylpentyl) ethaneperoxoate, Peraceticacid1-cyano-4,4-dimethyl-1-phenylpentylester
| Molecular Formula | C16H21NO3 |
|---|---|
| Molecular Weight | 275.15 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 59.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 275.15213 |
| Heavy Atoms | 20 |
| Complexity | 371.0 |
Chemical Identifiers
| CAS Number | 58422-75-6 |
|---|---|
| SMILES | CC(=O)OOC(CCC(C)(C)C)(C#N)C1=CC=CC=C1 |
| InChIKey | ZKSWJCZLGYBLEQ-UHFFFAOYSA-N |
Product Overview
Ethaneperoxoic acid, 1-cyano-4,4-dimethyl-1-phenylpentyl ester (CAS 58422-75-6), with molecular formula C16H21NO3 and molecular weight 275.15 g/mol. IUPAC: (1-cyano-4,4-dimethyl-1-phenylpentyl) ethaneperoxoate.
Chemical Property Profile of Ethaneperoxoic acid, 1-cyano-4,4-dimethyl-1-phenylpentyl ester
Property Insights of Ethaneperoxoic acid, 1-cyano-4,4-dimethyl-1-phenylpentyl ester
The XLogP value of 3.9 indicates that Ethaneperoxoic acid, 1-cyano-4,4-dimethyl-1-phenylpentyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.3 Ų, Ethaneperoxoic acid, 1-cyano-4,4-dimethyl-1-phenylpentyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethaneperoxoic acid, 1-cyano-4,4-dimethyl-1-phenylpentyl 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 Ethaneperoxoic acid, 1-cyano-4,4-dimethyl-1-phenylpentyl ester?
The CAS number of Ethaneperoxoic acid, 1-cyano-4,4-dimethyl-1-phenylpentyl ester is 58422-75-6.
What is the molecular formula of Ethaneperoxoic acid, 1-cyano-4,4-dimethyl-1-phenylpentyl ester?
The molecular formula of Ethaneperoxoic acid, 1-cyano-4,4-dimethyl-1-phenylpentyl ester is C16H21NO3.
What is the molecular weight of Ethaneperoxoic acid, 1-cyano-4,4-dimethyl-1-phenylpentyl ester?
The molecular weight of Ethaneperoxoic acid, 1-cyano-4,4-dimethyl-1-phenylpentyl ester is 275.15 g/mol.
Where can I buy Ethaneperoxoic acid, 1-cyano-4,4-dimethyl-1-phenylpentyl ester?
You can request a quote for Ethaneperoxoic acid, 1-cyano-4,4-dimethyl-1-phenylpentyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethaneperoxoic acid, 1-cyano-4,4-dimethyl-1-phenylpentyl ester?
Yes, KEHONG BIO provides custom synthesis services for Ethaneperoxoic acid, 1-cyano-4,4-dimethyl-1-phenylpentyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.