Butadienylacetylene
TL;DR: Butadienylacetylene (CAS 5222-76-4) is a chemical compound with molecular formula C6H6 and molecular weight 78.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3E)-hexa-1,3-dien-5-yne
Also Known As: Butadienylacetylene, 1,3-Hexadien-5-yne, trans-1,3-hexadien-5-yne, 1,3-Hexadien-5-in, cis-1,3-hexadien-5-yne
| Molecular Formula | C6H6 |
|---|---|
| Molecular Weight | 78.05 g/mol |
| LogP | 1.3618 |
| Topological Polar Surface Area | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 1 |
| Exact Mass | 78.04695 |
| Heavy Atoms | 6 |
| Complexity | 91.09616 |
Chemical Identifiers
| CAS Number | 5222-76-4 |
|---|---|
| SMILES | C=C/C=C/C#C |
Product Overview
Butadienylacetylene (CAS 5222-76-4), with molecular formula C6H6 and molecular weight 78.05 g/mol. IUPAC: (3E)-hexa-1,3-dien-5-yne.
Chemical Property Profile of Butadienylacetylene
Property Insights of Butadienylacetylene
The XLogP value of 1.3618 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butadienylacetylene. With a topological polar surface area (TPSA) of 0.0 Ų, Butadienylacetylene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butadienylacetylene has 0 hydrogen bond donor(s) and 0 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 Butadienylacetylene?
The CAS number of Butadienylacetylene is 5222-76-4.
What is the molecular formula of Butadienylacetylene?
The molecular formula of Butadienylacetylene is C6H6.
What is the molecular weight of Butadienylacetylene?
The molecular weight of Butadienylacetylene is 78.05 g/mol.
Where can I buy Butadienylacetylene?
You can request a quote for Butadienylacetylene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butadienylacetylene?
Yes, KEHONG BIO provides custom synthesis services for Butadienylacetylene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.