3,4,4-Trimethyl-5-oxohex-2-enoic acid
TL;DR: 3,4,4-Trimethyl-5-oxohex-2-enoic acid (CAS 90612-53-6) is a chemical compound with molecular formula C9H14O3 and molecular weight 170.0943 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3,4,4-trimethyl-5-oxohex-2-enoic acid
Also Known As: 3,4,4-trimethyl-5-oxohex-2-enoic acid, (E)-3,4,4-trimethyl-5-oxohex-2-enoic acid
Technical Specifications
| Molecular Formula | C9H14O3 |
| Molecular Weight | 170.0943 g/mol |
| XLogP | 1.4 |
| Topological Polar Surface Area (TPSA) | 54.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 170.0943 Da |
| Heavy Atoms | 12 |
| Complexity | 236.0 |
| SMILES | CC(=CC(=O)O)C(C)(C)C(=O)C |
| InChIKey | SEWNGIZDLCBMTA-UHFFFAOYSA-N |
Chemical Property Profile of 3,4,4-Trimethyl-5-oxohex-2-enoic acid
Property Insights of 3,4,4-Trimethyl-5-oxohex-2-enoic acid
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,4,4-Trimethyl-5-oxohex-2-enoic acid. With a topological polar surface area (TPSA) of 54.4 Ų, 3,4,4-Trimethyl-5-oxohex-2-enoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,4,4-Trimethyl-5-oxohex-2-enoic 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
What is the CAS number of 3,4,4-Trimethyl-5-oxohex-2-enoic acid?
The CAS number of 3,4,4-Trimethyl-5-oxohex-2-enoic acid is 90612-53-6.
What is the molecular formula of 3,4,4-Trimethyl-5-oxohex-2-enoic acid?
The molecular formula of 3,4,4-Trimethyl-5-oxohex-2-enoic acid is C9H14O3.
What is the molecular weight of 3,4,4-Trimethyl-5-oxohex-2-enoic acid?
The molecular weight of 3,4,4-Trimethyl-5-oxohex-2-enoic acid is 170.0943 g/mol.
Where can I buy 3,4,4-Trimethyl-5-oxohex-2-enoic acid?
You can request a quote for 3,4,4-Trimethyl-5-oxohex-2-enoic acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3,4,4-Trimethyl-5-oxohex-2-enoic acid?
Yes, CoreyChem provides custom synthesis services for 3,4,4-Trimethyl-5-oxohex-2-enoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.