4,4-Dimethyl-2-pentyne
TL;DR: 4,4-Dimethyl-2-pentyne (CAS 999-78-0) is a chemical compound with molecular formula CC#CC(C)(C)C and molecular weight 96.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,4-dimethylpent-2-yne
Also Known As: 4,4-Dimethyl-2-pentyne, 4,4-dimethylpent-2-yne, 2-Pentyne, 4,4-dimethyl-, t-Butylmethylacetylene, Propyne, 1-tert-butyl-
| Molecular Formula | CC#CC(C)(C)C |
|---|---|
| Molecular Weight | 96.09 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 1 |
| Exact Mass | 96.0939 |
| Heavy Atoms | 7 |
| Complexity | 101.0 |
Chemical Identifiers
| CAS Number | 999-78-0 |
|---|---|
| SMILES | CC#CC(C)(C)C |
| InChIKey | FOALCTWKQSWRST-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4,4-Dimethyl-2-pentyne (CAS 999-78-0), with molecular formula CC#CC(C)(C)C and molecular weight 96.09 g/mol. IUPAC: 4,4-dimethylpent-2-yne.
Chemical Property Profile of 4,4-Dimethyl-2-pentyne
Property Insights of 4,4-Dimethyl-2-pentyne
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4,4-Dimethyl-2-pentyne. With a topological polar surface area (TPSA) of 0.0 Ų, 4,4-Dimethyl-2-pentyne exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4,4-Dimethyl-2-pentyne 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 4,4-Dimethyl-2-pentyne?
The CAS number of 4,4-Dimethyl-2-pentyne is 999-78-0.
What is the molecular formula of 4,4-Dimethyl-2-pentyne?
The molecular formula of 4,4-Dimethyl-2-pentyne is CC#CC(C)(C)C.
What is the molecular weight of 4,4-Dimethyl-2-pentyne?
The molecular weight of 4,4-Dimethyl-2-pentyne is 96.09 g/mol.
Where can I buy 4,4-Dimethyl-2-pentyne?
You can request a quote for 4,4-Dimethyl-2-pentyne directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,4-Dimethyl-2-pentyne?
Yes, KEHONG BIO provides custom synthesis services for 4,4-Dimethyl-2-pentyne and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.