Di-tert-butyl 2-butynedioate
TL;DR: Di-tert-butyl 2-butynedioate (CAS 66086-33-7) is a chemical compound with molecular formula C12H18O4 and molecular weight 226.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ditert-butyl but-2-ynedioate
Also Known As: di-tert-Butyl acetylenedicarboxylate, ditert-butyl but-2-ynedioate, Di-tert-butyl 2-butynedioate, Di-tert-butyl but-2-ynedioate, Di-tert-butyl butynedioate
| Molecular Formula | C12H18O4 |
|---|---|
| Molecular Weight | 226.12 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 226.12051 |
| Heavy Atoms | 16 |
| Complexity | 309.0 |
Chemical Identifiers
| CAS Number | 66086-33-7 |
|---|---|
| SMILES | CC(C)(C)OC(=O)C#CC(=O)OC(C)(C)C |
| InChIKey | FBCRUXRGQFLOMC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Di-tert-butyl 2-butynedioate (CAS 66086-33-7), with molecular formula C12H18O4 and molecular weight 226.12 g/mol. IUPAC: ditert-butyl but-2-ynedioate.
Chemical Property Profile of Di-tert-butyl 2-butynedioate
Property Insights of Di-tert-butyl 2-butynedioate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Di-tert-butyl 2-butynedioate. With a topological polar surface area (TPSA) of 52.6 Ų, Di-tert-butyl 2-butynedioate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Di-tert-butyl 2-butynedioate 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 Di-tert-butyl 2-butynedioate?
The CAS number of Di-tert-butyl 2-butynedioate is 66086-33-7.
What is the molecular formula of Di-tert-butyl 2-butynedioate?
The molecular formula of Di-tert-butyl 2-butynedioate is C12H18O4.
What is the molecular weight of Di-tert-butyl 2-butynedioate?
The molecular weight of Di-tert-butyl 2-butynedioate is 226.12 g/mol.
Where can I buy Di-tert-butyl 2-butynedioate?
You can request a quote for Di-tert-butyl 2-butynedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Di-tert-butyl 2-butynedioate?
Yes, KEHONG BIO provides custom synthesis services for Di-tert-butyl 2-butynedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.