Hex-4-en-1-yn-3-one
TL;DR: Hex-4-en-1-yn-3-one (CAS 13061-80-8) is a chemical compound with molecular formula C6H6O and molecular weight 94.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
hex-4-en-1-yn-3-one
Also Known As: hex-4-en-1-yn-3-one, 4-HEXEN-1-YN-3-ONE
| Molecular Formula | C6H6O |
|---|---|
| Molecular Weight | 94.04 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 94.04186 |
| Heavy Atoms | 7 |
| Complexity | 134.0 |
Chemical Identifiers
| CAS Number | 13061-80-8 |
|---|---|
| SMILES | CC=CC(=O)C#C |
| InChIKey | UCQNRUHGBZEFQY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Hex-4-en-1-yn-3-one (CAS 13061-80-8), with molecular formula C6H6O and molecular weight 94.04 g/mol. IUPAC: hex-4-en-1-yn-3-one.
Chemical Property Profile of Hex-4-en-1-yn-3-one
Property Insights of Hex-4-en-1-yn-3-one
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Hex-4-en-1-yn-3-one. With a topological polar surface area (TPSA) of 17.1 Ų, Hex-4-en-1-yn-3-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Hex-4-en-1-yn-3-one has 0 hydrogen bond donor(s) and 1 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 Hex-4-en-1-yn-3-one?
The CAS number of Hex-4-en-1-yn-3-one is 13061-80-8.
What is the molecular formula of Hex-4-en-1-yn-3-one?
The molecular formula of Hex-4-en-1-yn-3-one is C6H6O.
What is the molecular weight of Hex-4-en-1-yn-3-one?
The molecular weight of Hex-4-en-1-yn-3-one is 94.04 g/mol.
Where can I buy Hex-4-en-1-yn-3-one?
You can request a quote for Hex-4-en-1-yn-3-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hex-4-en-1-yn-3-one?
Yes, KEHONG BIO provides custom synthesis services for Hex-4-en-1-yn-3-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.