Pent-4-yn-3-one, 2,2-dimethyl-
TL;DR: Pent-4-yn-3-one, 2,2-dimethyl- (CAS 5891-25-8) is a chemical compound with molecular formula C7H10O and molecular weight 110.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,4-dimethylpent-1-yn-3-one
Also Known As: 4,4-dimethylpent-1-yn-3-one, Pent-4-yn-3-one, 2,2-dimethyl-, 4,4-Dimethyl-1-pentyne-3-one, tert-Butylethynyl ketone, 4,4-Dimethyl-1-pentyn-3-one
| Molecular Formula | C7H10O |
|---|---|
| Molecular Weight | 110.07 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 110.073166 |
| Heavy Atoms | 8 |
| Complexity | 140.0 |
Chemical Identifiers
| CAS Number | 5891-25-8 |
|---|---|
| SMILES | CC(C)(C)C(=O)C#C |
| InChIKey | XRWYQSOYUZOEQH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Pent-4-yn-3-one, 2,2-dimethyl- (CAS 5891-25-8), with molecular formula C7H10O and molecular weight 110.07 g/mol. IUPAC: 4,4-dimethylpent-1-yn-3-one.
Chemical Property Profile of Pent-4-yn-3-one, 2,2-dimethyl-
Property Insights of Pent-4-yn-3-one, 2,2-dimethyl-
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Pent-4-yn-3-one, 2,2-dimethyl-. With a topological polar surface area (TPSA) of 17.1 Ų, Pent-4-yn-3-one, 2,2-dimethyl- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Pent-4-yn-3-one, 2,2-dimethyl- 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 Pent-4-yn-3-one, 2,2-dimethyl-?
The CAS number of Pent-4-yn-3-one, 2,2-dimethyl- is 5891-25-8.
What is the molecular formula of Pent-4-yn-3-one, 2,2-dimethyl-?
The molecular formula of Pent-4-yn-3-one, 2,2-dimethyl- is C7H10O.
What is the molecular weight of Pent-4-yn-3-one, 2,2-dimethyl-?
The molecular weight of Pent-4-yn-3-one, 2,2-dimethyl- is 110.07 g/mol.
Where can I buy Pent-4-yn-3-one, 2,2-dimethyl-?
You can request a quote for Pent-4-yn-3-one, 2,2-dimethyl- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pent-4-yn-3-one, 2,2-dimethyl-?
Yes, KEHONG BIO provides custom synthesis services for Pent-4-yn-3-one, 2,2-dimethyl- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.