Allyl butadiene
TL;DR: Allyl butadiene (CAS 55758-72-0) is a chemical compound with molecular formula C=CCC=CC=C and molecular weight 94.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
hepta-1,3,6-triene
Also Known As: allyl butadiene, 1,3,6-Heptatriene, hepta-1,3,6-triene, 1,3,6-Heptatriene, (Z)-
| Molecular Formula | C=CCC=CC=C |
|---|---|
| Molecular Weight | 94.08 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 3 |
| Exact Mass | 94.07825 |
| Heavy Atoms | 7 |
| Complexity | 78.0 |
Chemical Identifiers
| CAS Number | 55758-72-0 |
|---|---|
| SMILES | C=CCC=CC=C |
| InChIKey | CXHZYOISZDAYCU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Allyl butadiene (CAS 55758-72-0), with molecular formula C=CCC=CC=C and molecular weight 94.08 g/mol. IUPAC: hepta-1,3,6-triene.
Chemical Property Profile of Allyl butadiene
Property Insights of Allyl butadiene
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Allyl butadiene. With a topological polar surface area (TPSA) of 0.0 Ų, Allyl butadiene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Allyl butadiene 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 Allyl butadiene?
The CAS number of Allyl butadiene is 55758-72-0.
What is the molecular formula of Allyl butadiene?
The molecular formula of Allyl butadiene is C=CCC=CC=C.
What is the molecular weight of Allyl butadiene?
The molecular weight of Allyl butadiene is 94.08 g/mol.
Where can I buy Allyl butadiene?
You can request a quote for Allyl butadiene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Allyl butadiene?
Yes, KEHONG BIO provides custom synthesis services for Allyl butadiene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.