2-Methyl-1,5-hexadien-3-yne
TL;DR: 2-Methyl-1,5-hexadien-3-yne (CAS 820-54-2) is a chemical compound with molecular formula C7H8 and molecular weight 92.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylhexa-1,5-dien-3-yne
Also Known As: Methyl divinyl acetylene, 2-methylhexa-1,5-dien-3-yne, vinylisopropenylacetylene, 2-Methyl-1,5-hexadien-3-yne, 2-Methyl-1,5-hexadiene-3-yne
| Molecular Formula | C7H8 |
|---|---|
| Molecular Weight | 92.06 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 1 |
| Exact Mass | 92.0626 |
| Heavy Atoms | 7 |
| Complexity | 138.0 |
Chemical Identifiers
| CAS Number | 820-54-2 |
|---|---|
| SMILES | CC(=C)C#CC=C |
| InChIKey | JDIZEHGMNIBSPL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Methyl-1,5-hexadien-3-yne (CAS 820-54-2), with molecular formula C7H8 and molecular weight 92.06 g/mol. IUPAC: 2-methylhexa-1,5-dien-3-yne.
Chemical Property Profile of 2-Methyl-1,5-hexadien-3-yne
Property Insights of 2-Methyl-1,5-hexadien-3-yne
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Methyl-1,5-hexadien-3-yne. With a topological polar surface area (TPSA) of 0.0 Ų, 2-Methyl-1,5-hexadien-3-yne exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Methyl-1,5-hexadien-3-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 2-Methyl-1,5-hexadien-3-yne?
The CAS number of 2-Methyl-1,5-hexadien-3-yne is 820-54-2.
What is the molecular formula of 2-Methyl-1,5-hexadien-3-yne?
The molecular formula of 2-Methyl-1,5-hexadien-3-yne is C7H8.
What is the molecular weight of 2-Methyl-1,5-hexadien-3-yne?
The molecular weight of 2-Methyl-1,5-hexadien-3-yne is 92.06 g/mol.
Where can I buy 2-Methyl-1,5-hexadien-3-yne?
You can request a quote for 2-Methyl-1,5-hexadien-3-yne directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Methyl-1,5-hexadien-3-yne?
Yes, KEHONG BIO provides custom synthesis services for 2-Methyl-1,5-hexadien-3-yne and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.