3-Methylbutyl hept-2-ynoate
TL;DR: 3-Methylbutyl hept-2-ynoate (CAS 201594-21-0) is a chemical compound with molecular formula C12H20O2 and molecular weight 196.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methylbutyl hept-2-ynoate
Also Known As: 3-methylbutyl hept-2-ynoate, 2-Heptynoic acid,3-methylbutyl ester
| Molecular Formula | C12H20O2 |
|---|---|
| Molecular Weight | 196.15 g/mol |
| LogP | 4.3 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 196.14633 |
| Heavy Atoms | 14 |
| Complexity | 217.0 |
Chemical Identifiers
| CAS Number | 201594-21-0 |
|---|---|
| SMILES | CCCCC#CC(=O)OCCC(C)C |
| InChIKey | DOHPAUQUDHOTNI-UHFFFAOYSA-N |
Product Overview
3-Methylbutyl hept-2-ynoate (CAS 201594-21-0), with molecular formula C12H20O2 and molecular weight 196.15 g/mol. IUPAC: 3-methylbutyl hept-2-ynoate.
Chemical Property Profile of 3-Methylbutyl hept-2-ynoate
Property Insights of 3-Methylbutyl hept-2-ynoate
The XLogP value of 4.3 indicates that 3-Methylbutyl hept-2-ynoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 3-Methylbutyl hept-2-ynoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methylbutyl hept-2-ynoate has 0 hydrogen bond donor(s) and 2 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-Methylbutyl hept-2-ynoate?
The CAS number of 3-Methylbutyl hept-2-ynoate is 201594-21-0.
What is the molecular formula of 3-Methylbutyl hept-2-ynoate?
The molecular formula of 3-Methylbutyl hept-2-ynoate is C12H20O2.
What is the molecular weight of 3-Methylbutyl hept-2-ynoate?
The molecular weight of 3-Methylbutyl hept-2-ynoate is 196.15 g/mol.
Where can I buy 3-Methylbutyl hept-2-ynoate?
You can request a quote for 3-Methylbutyl hept-2-ynoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methylbutyl hept-2-ynoate?
Yes, KEHONG BIO provides custom synthesis services for 3-Methylbutyl hept-2-ynoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.