5-Methylhex-3-en-2-one
TL;DR: 5-Methylhex-3-en-2-one (CAS 5166-53-0) is a chemical compound with molecular formula C7H12O and molecular weight 112.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-methylhex-3-en-2-one
Also Known As: 5-METHYL-3-HEXEN-2-ONE, 5-Methylhex-3-en-2-one, Isobutylidenaceton, 2-Oxo-5-methylhex-3-ene, 3-Hexen-2-one, 5-methyl-
| Molecular Formula | C7H12O |
|---|---|
| Molecular Weight | 112.09 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 112.08881 |
| Heavy Atoms | 8 |
| Complexity | 101.0 |
Chemical Identifiers
| CAS Number | 5166-53-0 |
|---|---|
| SMILES | CC(C)C=CC(=O)C |
| InChIKey | IYMKNYVCXUEFJE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
5-Methylhex-3-en-2-one (CAS 5166-53-0), with molecular formula C7H12O and molecular weight 112.09 g/mol. IUPAC: 5-methylhex-3-en-2-one.
Chemical Property Profile of 5-Methylhex-3-en-2-one
Property Insights of 5-Methylhex-3-en-2-one
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Methylhex-3-en-2-one. With a topological polar surface area (TPSA) of 17.1 Ų, 5-Methylhex-3-en-2-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-Methylhex-3-en-2-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 5-Methylhex-3-en-2-one?
The CAS number of 5-Methylhex-3-en-2-one is 5166-53-0.
What is the molecular formula of 5-Methylhex-3-en-2-one?
The molecular formula of 5-Methylhex-3-en-2-one is C7H12O.
What is the molecular weight of 5-Methylhex-3-en-2-one?
The molecular weight of 5-Methylhex-3-en-2-one is 112.09 g/mol.
Where can I buy 5-Methylhex-3-en-2-one?
You can request a quote for 5-Methylhex-3-en-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Methylhex-3-en-2-one?
Yes, KEHONG BIO provides custom synthesis services for 5-Methylhex-3-en-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.