4-((1-Methylheptyl)dinitrophenyl)-2-butenoic acid
TL;DR: 4-((1-Methylheptyl)dinitrophenyl)-2-butenoic acid (CAS 86841-63-6) 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.
(E)-4-(2,3-dinitro-4-octan-2-ylphenyl)but-2-enoic acid
Also Known As: 4-((1-Methylheptyl)dinitrophenyl)-2-butenoic acid, 2,6-Dinitro-4-(1-methylheptyl)phenyl crotonate, 2-Butenoic acid, 4-((1-methylheptyl)dinitrophenyl)-, (E)-4-(2,3-dinitro-4-octan-2-ylphenyl)but-2-enoic acid
| Molecular Formula | C18H24N2O6 |
|---|---|
| Molecular Weight | 364.16 g/mol |
| LogP | 4.7602 |
| Topological Polar Surface Area | 123.58 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 11 |
| Exact Mass | 364.16342 |
| Heavy Atoms | 26 |
| Complexity | 699.1669 |
Chemical Identifiers
| CAS Number | 86841-63-6 |
|---|---|
| SMILES | CCCCCCC(C)C1=C(C(=C(C=C1)C/C=C/C(=O)O)[N+](=O)[O-])[N+](=O)[O-] |
Product Overview
4-((1-Methylheptyl)dinitrophenyl)-2-butenoic acid (CAS 86841-63-6), with molecular formula C18H24N2O6 and molecular weight 364.16 g/mol. IUPAC: (E)-4-(2,3-dinitro-4-octan-2-ylphenyl)but-2-enoic acid.
Chemical Property Profile of 4-((1-Methylheptyl)dinitrophenyl)-2-butenoic acid
Property Insights of 4-((1-Methylheptyl)dinitrophenyl)-2-butenoic acid
The XLogP value of 4.7602 indicates that 4-((1-Methylheptyl)dinitrophenyl)-2-butenoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 123.58 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-((1-Methylheptyl)dinitrophenyl)-2-butenoic acid. Following Lipinski's Rule of Five, 4-((1-Methylheptyl)dinitrophenyl)-2-butenoic acid has 1 hydrogen bond donor(s) and 5 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 4-((1-Methylheptyl)dinitrophenyl)-2-butenoic acid?
The CAS number of 4-((1-Methylheptyl)dinitrophenyl)-2-butenoic acid is 86841-63-6.
What is the molecular formula of 4-((1-Methylheptyl)dinitrophenyl)-2-butenoic acid?
The molecular formula of 4-((1-Methylheptyl)dinitrophenyl)-2-butenoic acid is C18H24N2O6.
What is the molecular weight of 4-((1-Methylheptyl)dinitrophenyl)-2-butenoic acid?
The molecular weight of 4-((1-Methylheptyl)dinitrophenyl)-2-butenoic acid is 364.16 g/mol.
Where can I buy 4-((1-Methylheptyl)dinitrophenyl)-2-butenoic acid?
You can request a quote for 4-((1-Methylheptyl)dinitrophenyl)-2-butenoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-((1-Methylheptyl)dinitrophenyl)-2-butenoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-((1-Methylheptyl)dinitrophenyl)-2-butenoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.