Benzyl hydrogen 2-butenedioate
TL;DR: Benzyl hydrogen 2-butenedioate (CAS 85602-93-3) is a chemical compound with molecular formula C11H10O4 and molecular weight 206.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-4-oxo-4-phenylmethoxybut-2-enoic acid
Also Known As: Benzyl fumarate, Benzyl hydrogen 2-butenedioate, benzylhydrogen2-butenedioate, Fumaric acid 1-benzyl ester, EINECS 299-989-1
| Molecular Formula | C11H10O4 |
|---|---|
| Molecular Weight | 206.06 g/mol |
| LogP | 1.3706 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 206.0579 |
| Heavy Atoms | 15 |
| Complexity | 367.43414 |
Chemical Identifiers
| CAS Number | 85602-93-3 |
|---|---|
| SMILES | C1=CC=C(C=C1)COC(=O)/C=C/C(=O)O |
Product Overview
Benzyl hydrogen 2-butenedioate (CAS 85602-93-3), with molecular formula C11H10O4 and molecular weight 206.06 g/mol. IUPAC: (E)-4-oxo-4-phenylmethoxybut-2-enoic acid.
Chemical Property Profile of Benzyl hydrogen 2-butenedioate
Property Insights of Benzyl hydrogen 2-butenedioate
The XLogP value of 1.3706 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzyl hydrogen 2-butenedioate. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzyl hydrogen 2-butenedioate. Following Lipinski's Rule of Five, Benzyl hydrogen 2-butenedioate 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 Benzyl hydrogen 2-butenedioate?
The CAS number of Benzyl hydrogen 2-butenedioate is 85602-93-3.
What is the molecular formula of Benzyl hydrogen 2-butenedioate?
The molecular formula of Benzyl hydrogen 2-butenedioate is C11H10O4.
What is the molecular weight of Benzyl hydrogen 2-butenedioate?
The molecular weight of Benzyl hydrogen 2-butenedioate is 206.06 g/mol.
Where can I buy Benzyl hydrogen 2-butenedioate?
You can request a quote for Benzyl hydrogen 2-butenedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzyl hydrogen 2-butenedioate?
Yes, KEHONG BIO provides custom synthesis services for Benzyl hydrogen 2-butenedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.