2,6,6-Trimethyloxane-2-carboxylic acid
TL;DR: 2,6,6-Trimethyloxane-2-carboxylic acid (CAS 4787-98-8) is a chemical compound with molecular formula C9H16O3 and molecular weight 172.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,6,6-trimethyloxane-2-carboxylic acid
Also Known As: r-Cinenic acid, 2,6,6-trimethyloxane-2-carboxylic acid, 2,6,6-trimethyltetrahydro-2h-pyran-2-carboxylic acid, 2H-Pyran-2-carboxylic acid, tetrahydro-2,6,6-trimethyl-, tetrahydro-2,6,6-trimethyl-2H-pyran-2-carboxylic acid
| Molecular Formula | C9H16O3 |
|---|---|
| Molecular Weight | 172.11 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 172.10994 |
| Heavy Atoms | 12 |
| Complexity | 198.0 |
Chemical Identifiers
| CAS Number | 4787-98-8 |
|---|---|
| SMILES | CC1(CCCC(O1)(C)C(=O)O)C |
| InChIKey | JPFVEUNQMVVIDU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,6,6-Trimethyloxane-2-carboxylic acid (CAS 4787-98-8), with molecular formula C9H16O3 and molecular weight 172.11 g/mol. IUPAC: 2,6,6-trimethyloxane-2-carboxylic acid.
Chemical Property Profile of 2,6,6-Trimethyloxane-2-carboxylic acid
Property Insights of 2,6,6-Trimethyloxane-2-carboxylic acid
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,6,6-Trimethyloxane-2-carboxylic acid. With a topological polar surface area (TPSA) of 46.5 Ų, 2,6,6-Trimethyloxane-2-carboxylic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,6,6-Trimethyloxane-2-carboxylic acid has 1 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 2,6,6-Trimethyloxane-2-carboxylic acid?
The CAS number of 2,6,6-Trimethyloxane-2-carboxylic acid is 4787-98-8.
What is the molecular formula of 2,6,6-Trimethyloxane-2-carboxylic acid?
The molecular formula of 2,6,6-Trimethyloxane-2-carboxylic acid is C9H16O3.
What is the molecular weight of 2,6,6-Trimethyloxane-2-carboxylic acid?
The molecular weight of 2,6,6-Trimethyloxane-2-carboxylic acid is 172.11 g/mol.
Where can I buy 2,6,6-Trimethyloxane-2-carboxylic acid?
You can request a quote for 2,6,6-Trimethyloxane-2-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,6,6-Trimethyloxane-2-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 2,6,6-Trimethyloxane-2-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.