4-(Octylamino)-4-oxo-2-butenoic acid
TL;DR: 4-(Octylamino)-4-oxo-2-butenoic acid (CAS 3151-55-1) is a chemical compound with molecular formula C12H21NO3 and molecular weight 227.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(octylamino)-4-oxobut-2-enoic acid
Also Known As: 4-(Octylamino)-4-oxo-2-butenoic acid, 4-(octylamino)-4-oxobut-2-enoic acid, 2-Butenoic acid,4-(octylamino)-4-oxo-, (2Z)-, RefChem:289253
| Molecular Formula | C12H21NO3 |
|---|---|
| Molecular Weight | 227.15 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 66.4 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 9 |
| Exact Mass | 227.15215 |
| Heavy Atoms | 16 |
| Complexity | 236.0 |
Chemical Identifiers
| CAS Number | 3151-55-1 |
|---|---|
| SMILES | CCCCCCCCNC(=O)C=CC(=O)O |
| InChIKey | PTDZPBBGCHHKCY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(Octylamino)-4-oxo-2-butenoic acid (CAS 3151-55-1), with molecular formula C12H21NO3 and molecular weight 227.15 g/mol. IUPAC: 4-(octylamino)-4-oxobut-2-enoic acid.
Chemical Property Profile of 4-(Octylamino)-4-oxo-2-butenoic acid
Property Insights of 4-(Octylamino)-4-oxo-2-butenoic acid
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(Octylamino)-4-oxo-2-butenoic acid. The TPSA of 66.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(Octylamino)-4-oxo-2-butenoic acid. Following Lipinski's Rule of Five, 4-(Octylamino)-4-oxo-2-butenoic acid has 2 hydrogen bond donor(s) and 3 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-(Octylamino)-4-oxo-2-butenoic acid?
The CAS number of 4-(Octylamino)-4-oxo-2-butenoic acid is 3151-55-1.
What is the molecular formula of 4-(Octylamino)-4-oxo-2-butenoic acid?
The molecular formula of 4-(Octylamino)-4-oxo-2-butenoic acid is C12H21NO3.
What is the molecular weight of 4-(Octylamino)-4-oxo-2-butenoic acid?
The molecular weight of 4-(Octylamino)-4-oxo-2-butenoic acid is 227.15 g/mol.
Where can I buy 4-(Octylamino)-4-oxo-2-butenoic acid?
You can request a quote for 4-(Octylamino)-4-oxo-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-(Octylamino)-4-oxo-2-butenoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(Octylamino)-4-oxo-2-butenoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.