(7-Ethyl-3-methylundecan-4-yl) 2-thiocyanatoacetate
TL;DR: (7-Ethyl-3-methylundecan-4-yl) 2-thiocyanatoacetate (CAS 6315-66-8) is a chemical compound with molecular formula C17H31NO2S and molecular weight 313.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(7-ethyl-3-methylundecan-4-yl) 2-thiocyanatoacetate
Also Known As: 7-ethyl-3-methylundecan-4-yl thiocyanatoacetate, (7-ethyl-3-methylundecan-4-yl) 2-thiocyanatoacetate, 7-Ethyl-3-methylundecan-4-yl (thiocyanato)acetate, THIOCYANATOACETIC ACID, 4-ETHYL-1-ISOBUTYLOCTYL ESTER, Acetic acid,2-thiocyanato-, 4-ethyl-1-(1-methylpropyl)octyl ester
| Molecular Formula | C17H31NO2S |
|---|---|
| Molecular Weight | 313.21 g/mol |
| LogP | 6.8 |
| Topological Polar Surface Area | 75.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 13 |
| Exact Mass | 313.20755 |
| Heavy Atoms | 21 |
| Complexity | 324.0 |
Chemical Identifiers
| CAS Number | 6315-66-8 |
|---|---|
| SMILES | CCCCC(CC)CCC(C(C)CC)OC(=O)CSC#N |
| InChIKey | WYERHXPSJGHOIQ-UHFFFAOYSA-N |
Product Overview
(7-Ethyl-3-methylundecan-4-yl) 2-thiocyanatoacetate (CAS 6315-66-8), with molecular formula C17H31NO2S and molecular weight 313.21 g/mol. IUPAC: (7-ethyl-3-methylundecan-4-yl) 2-thiocyanatoacetate.
Chemical Property Profile of (7-Ethyl-3-methylundecan-4-yl) 2-thiocyanatoacetate
Property Insights of (7-Ethyl-3-methylundecan-4-yl) 2-thiocyanatoacetate
The XLogP value of 6.8 indicates that (7-Ethyl-3-methylundecan-4-yl) 2-thiocyanatoacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 75.4 Ų falls within the moderate polarity range, balancing permeability and solubility for (7-Ethyl-3-methylundecan-4-yl) 2-thiocyanatoacetate. Following Lipinski's Rule of Five, (7-Ethyl-3-methylundecan-4-yl) 2-thiocyanatoacetate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (7-Ethyl-3-methylundecan-4-yl) 2-thiocyanatoacetate?
The CAS number of (7-Ethyl-3-methylundecan-4-yl) 2-thiocyanatoacetate is 6315-66-8.
What is the molecular formula of (7-Ethyl-3-methylundecan-4-yl) 2-thiocyanatoacetate?
The molecular formula of (7-Ethyl-3-methylundecan-4-yl) 2-thiocyanatoacetate is C17H31NO2S.
What is the molecular weight of (7-Ethyl-3-methylundecan-4-yl) 2-thiocyanatoacetate?
The molecular weight of (7-Ethyl-3-methylundecan-4-yl) 2-thiocyanatoacetate is 313.21 g/mol.
Where can I buy (7-Ethyl-3-methylundecan-4-yl) 2-thiocyanatoacetate?
You can request a quote for (7-Ethyl-3-methylundecan-4-yl) 2-thiocyanatoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (7-Ethyl-3-methylundecan-4-yl) 2-thiocyanatoacetate?
Yes, KEHONG BIO provides custom synthesis services for (7-Ethyl-3-methylundecan-4-yl) 2-thiocyanatoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.