3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
TL;DR: 3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- (CAS 71042-96-1) is a chemical compound with molecular formula C12H17N and molecular weight 175.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-3-enenitrile
Also Known As: 3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-, 4-(2,2,3-Trimethyl-3-cyclopentenyl)-3-butenenitrile, 4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-3-enenitrile
| Molecular Formula | C12H17N |
|---|---|
| Molecular Weight | 175.14 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 175.1361 |
| Heavy Atoms | 13 |
| Complexity | 285.0 |
Chemical Identifiers
| CAS Number | 71042-96-1 |
|---|---|
| SMILES | CC1=CCC(C1(C)C)C=CCC#N |
| InChIKey | LHCRZELLMJCZOQ-UHFFFAOYSA-N |
Product Overview
3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- (CAS 71042-96-1), with molecular formula C12H17N and molecular weight 175.14 g/mol. IUPAC: 4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-3-enenitrile.
Chemical Property Profile of 3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
Property Insights of 3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-. With a topological polar surface area (TPSA) of 23.8 Ų, 3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- 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 3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-?
The CAS number of 3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- is 71042-96-1.
What is the molecular formula of 3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-?
The molecular formula of 3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- is C12H17N.
What is the molecular weight of 3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-?
The molecular weight of 3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- is 175.14 g/mol.
Where can I buy 3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-?
You can request a quote for 3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-?
Yes, KEHONG BIO provides custom synthesis services for 3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.