Methyl 4-(octylamino)-4-oxobut-2-enoate
TL;DR: Methyl 4-(octylamino)-4-oxobut-2-enoate (CAS 96775-68-7) is a chemical compound with molecular formula C13H23NO3 and molecular weight 241.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-(octylamino)-4-oxobut-2-enoate
Also Known As: METHYL (Z)-3-(OCTYLCARBAMOYL)PROP-2-ENOATE, 2-Butenoic acid, 4-(octylamino)-4-oxo-, methyl ester, (Z)-
| Molecular Formula | C13H23NO3 |
|---|---|
| Molecular Weight | 241.17 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 55.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 10 |
| Exact Mass | 241.1678 |
| Heavy Atoms | 17 |
| Complexity | 249.0 |
Chemical Identifiers
| CAS Number | 96775-68-7 |
|---|---|
| SMILES | CCCCCCCCNC(=O)C=CC(=O)OC |
| InChIKey | YFYLRPBKNXFGQQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 4-(octylamino)-4-oxobut-2-enoate (CAS 96775-68-7), with molecular formula C13H23NO3 and molecular weight 241.17 g/mol. IUPAC: methyl 4-(octylamino)-4-oxobut-2-enoate.
Chemical Property Profile of Methyl 4-(octylamino)-4-oxobut-2-enoate
Property Insights of Methyl 4-(octylamino)-4-oxobut-2-enoate
The XLogP value of 3.1 indicates that Methyl 4-(octylamino)-4-oxobut-2-enoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.4 Ų, Methyl 4-(octylamino)-4-oxobut-2-enoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 4-(octylamino)-4-oxobut-2-enoate has 1 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 Methyl 4-(octylamino)-4-oxobut-2-enoate?
The CAS number of Methyl 4-(octylamino)-4-oxobut-2-enoate is 96775-68-7.
What is the molecular formula of Methyl 4-(octylamino)-4-oxobut-2-enoate?
The molecular formula of Methyl 4-(octylamino)-4-oxobut-2-enoate is C13H23NO3.
What is the molecular weight of Methyl 4-(octylamino)-4-oxobut-2-enoate?
The molecular weight of Methyl 4-(octylamino)-4-oxobut-2-enoate is 241.17 g/mol.
Where can I buy Methyl 4-(octylamino)-4-oxobut-2-enoate?
You can request a quote for Methyl 4-(octylamino)-4-oxobut-2-enoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-(octylamino)-4-oxobut-2-enoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-(octylamino)-4-oxobut-2-enoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.