2-Butenoic acid, 2,6-dinitro-4-octylphenyl ester
TL;DR: 2-Butenoic acid, 2,6-dinitro-4-octylphenyl ester (CAS 49794-91-4) is a chemical compound with molecular formula C18H24N2O6 and molecular weight 364.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2,6-dinitro-4-octylphenyl) (E)-but-2-enoate
Also Known As: 2,6-Dinitro-4-octylphenyl crotonate, 2-Butenoic acid, 2,6-dinitro-4-octylphenyl ester, (2,6-Dinitro-4-octylphenyl) but-2-enoate, (2,6-dinitro-4-octylphenyl) (E)-but-2-enoate, RefChem:257916
| Molecular Formula | C18H24N2O6 |
|---|---|
| Molecular Weight | 364.16 g/mol |
| LogP | 4.8875 |
| Topological Polar Surface Area | 112.58 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 11 |
| Exact Mass | 364.16342 |
| Heavy Atoms | 26 |
| Complexity | 649.254 |
Chemical Identifiers
| CAS Number | 49794-91-4 |
|---|---|
| SMILES | CCCCCCCCC1=CC(=C(C(=C1)[N+](=O)[O-])OC(=O)/C=C/C)[N+](=O)[O-] |
Product Overview
2-Butenoic acid, 2,6-dinitro-4-octylphenyl ester (CAS 49794-91-4), with molecular formula C18H24N2O6 and molecular weight 364.16 g/mol. IUPAC: (2,6-dinitro-4-octylphenyl) (E)-but-2-enoate.
Chemical Property Profile of 2-Butenoic acid, 2,6-dinitro-4-octylphenyl ester
Property Insights of 2-Butenoic acid, 2,6-dinitro-4-octylphenyl ester
The XLogP value of 4.8875 indicates that 2-Butenoic acid, 2,6-dinitro-4-octylphenyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 112.58 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Butenoic acid, 2,6-dinitro-4-octylphenyl ester. Following Lipinski's Rule of Five, 2-Butenoic acid, 2,6-dinitro-4-octylphenyl ester has 0 hydrogen bond donor(s) and 6 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 2-Butenoic acid, 2,6-dinitro-4-octylphenyl ester?
The CAS number of 2-Butenoic acid, 2,6-dinitro-4-octylphenyl ester is 49794-91-4.
What is the molecular formula of 2-Butenoic acid, 2,6-dinitro-4-octylphenyl ester?
The molecular formula of 2-Butenoic acid, 2,6-dinitro-4-octylphenyl ester is C18H24N2O6.
What is the molecular weight of 2-Butenoic acid, 2,6-dinitro-4-octylphenyl ester?
The molecular weight of 2-Butenoic acid, 2,6-dinitro-4-octylphenyl ester is 364.16 g/mol.
Where can I buy 2-Butenoic acid, 2,6-dinitro-4-octylphenyl ester?
You can request a quote for 2-Butenoic acid, 2,6-dinitro-4-octylphenyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Butenoic acid, 2,6-dinitro-4-octylphenyl ester?
Yes, KEHONG BIO provides custom synthesis services for 2-Butenoic acid, 2,6-dinitro-4-octylphenyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.