1,3-Hexadien-5-yne
TL;DR: 1,3-Hexadien-5-yne (CAS 5222-77-5) 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.
hexa-1,3-dien-5-yne
Also Known As: 1,3-Hexadien-5-yne, hexa-1,3-dien-5-yne, Butadienylacetylene, 1,3-Hexadien-5-yne., hexadiene-3,5 yne-1
| Molecular Formula | C6H6 |
|---|---|
| Molecular Weight | 78.05 g/mol |
| LogP | 2.0 |
| 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 | 98.0 |
Chemical Identifiers
| CAS Number | 5222-77-5 |
|---|---|
| SMILES | C=CC=CC#C |
| InChIKey | OGWJYLKDZYZYBA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Hexadien-5-yne (CAS 5222-77-5), with molecular formula C6H6 and molecular weight 78.05 g/mol. IUPAC: hexa-1,3-dien-5-yne.
Chemical Property Profile of 1,3-Hexadien-5-yne
Property Insights of 1,3-Hexadien-5-yne
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Hexadien-5-yne. With a topological polar surface area (TPSA) of 0.0 Ų, 1,3-Hexadien-5-yne exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Hexadien-5-yne 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 1,3-Hexadien-5-yne?
The CAS number of 1,3-Hexadien-5-yne is 5222-77-5.
What is the molecular formula of 1,3-Hexadien-5-yne?
The molecular formula of 1,3-Hexadien-5-yne is C6H6.
What is the molecular weight of 1,3-Hexadien-5-yne?
The molecular weight of 1,3-Hexadien-5-yne is 78.05 g/mol.
Where can I buy 1,3-Hexadien-5-yne?
You can request a quote for 1,3-Hexadien-5-yne directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Hexadien-5-yne?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Hexadien-5-yne and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.