1-Benzyl 4-methyl (2Z)-but-2-enedioate
TL;DR: 1-Benzyl 4-methyl (2Z)-but-2-enedioate (CAS 105113-83-5) is a chemical compound with molecular formula C12H12O4 and molecular weight 220.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-O-benzyl 1-O-methyl but-2-enedioate
Also Known As: Benzyl methyl maleate, 1-Benzyl 4-methyl (2Z)-but-2-enedioate
| Molecular Formula | C12H12O4 |
|---|---|
| Molecular Weight | 220.07 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 220.07356 |
| Heavy Atoms | 16 |
| Complexity | 264.0 |
Chemical Identifiers
| CAS Number | 105113-83-5 |
|---|---|
| SMILES | COC(=O)C=CC(=O)OCC1=CC=CC=C1 |
| InChIKey | BMJXWTXRRZMGMV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Benzyl 4-methyl (2Z)-but-2-enedioate (CAS 105113-83-5), with molecular formula C12H12O4 and molecular weight 220.07 g/mol. IUPAC: 4-O-benzyl 1-O-methyl but-2-enedioate.
Chemical Property Profile of 1-Benzyl 4-methyl (2Z)-but-2-enedioate
Property Insights of 1-Benzyl 4-methyl (2Z)-but-2-enedioate
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Benzyl 4-methyl (2Z)-but-2-enedioate. With a topological polar surface area (TPSA) of 52.6 Ų, 1-Benzyl 4-methyl (2Z)-but-2-enedioate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Benzyl 4-methyl (2Z)-but-2-enedioate has 0 hydrogen bond donor(s) and 4 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 1-Benzyl 4-methyl (2Z)-but-2-enedioate?
The CAS number of 1-Benzyl 4-methyl (2Z)-but-2-enedioate is 105113-83-5.
What is the molecular formula of 1-Benzyl 4-methyl (2Z)-but-2-enedioate?
The molecular formula of 1-Benzyl 4-methyl (2Z)-but-2-enedioate is C12H12O4.
What is the molecular weight of 1-Benzyl 4-methyl (2Z)-but-2-enedioate?
The molecular weight of 1-Benzyl 4-methyl (2Z)-but-2-enedioate is 220.07 g/mol.
Where can I buy 1-Benzyl 4-methyl (2Z)-but-2-enedioate?
You can request a quote for 1-Benzyl 4-methyl (2Z)-but-2-enedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Benzyl 4-methyl (2Z)-but-2-enedioate?
Yes, KEHONG BIO provides custom synthesis services for 1-Benzyl 4-methyl (2Z)-but-2-enedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.