庚酸环己酯
TL;DR: 庚酸环己酯 (CAS 5454-26-2) is a chemical compound with molecular formula C12H16O3 and molecular weight 208.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
庚酸环己酯
3-(3,4-dimethoxyphenyl)-2-methylpropanal
Also Known As: 3-(3,4-dimethoxyphenyl)-2-methylpropanal, 2-(3,4-Dimethoxybenzyl)propanal, Benzenepropanal,3,4-dimethoxy-a-methyl-, alpha-methyl-3,4-dimethoxy-benzenepropanal, J1.653.212F
| Molecular Formula | C12H16O3 |
|---|---|
| Molecular Weight | 208.11 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 35.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 208.10994 |
| Heavy Atoms | 15 |
| Complexity | 193.0 |
Chemical Identifiers
| CAS Number | 5454-26-2 |
|---|---|
| SMILES | CC(CC1=CC(=C(C=C1)OC)OC)C=O |
| InChIKey | ATRXZVTXBSGFHZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
庚酸环己酯 (CAS 5454-26-2), with molecular formula C12H16O3 and molecular weight 208.11 g/mol. IUPAC: 3-(3,4-dimethoxyphenyl)-2-methylpropanal.
Chemical Property Profile of 庚酸环己酯
Property Insights of 庚酸环己酯
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 庚酸环己酯. With a topological polar surface area (TPSA) of 35.5 Ų, 庚酸环己酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 庚酸环己酯 has 0 hydrogen bond donor(s) and 3 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 庚酸环己酯?
The CAS number of 庚酸环己酯 is 5454-26-2.
What is the molecular formula of 庚酸环己酯?
The molecular formula of 庚酸环己酯 is C12H16O3.
What is the molecular weight of 庚酸环己酯?
The molecular weight of 庚酸环己酯 is 208.11 g/mol.
Where can I buy 庚酸环己酯?
You can request a quote for 庚酸环己酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 庚酸环己酯?
Yes, KEHONG BIO provides custom synthesis services for 庚酸环己酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.