Trimethyl butenoic acid
TL;DR: Trimethyl butenoic acid (CAS 16666-45-8) is a chemical compound with molecular formula C7H12O2 and molecular weight 128.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,4-dimethylpent-2-enoic acid
Also Known As: 4,4-dimethylpent-2-enoic acid, trimethyl butenoic acid, 4,4-DIMETHYL-2-PENTENOIC ACID, (E)-4,4-DIMETHYL-2-PENTENOIC ACID, (E)-4,4-dimethylpent-2-enoic acid
| Molecular Formula | C7H12O2 |
|---|---|
| Molecular Weight | 128.08 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 128.08372 |
| Heavy Atoms | 9 |
| Complexity | 128.0 |
Chemical Identifiers
| CAS Number | 16666-45-8 |
|---|---|
| SMILES | CC(C)(C)C=CC(=O)O |
| InChIKey | RPVPMVHPERYZNF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Trimethyl butenoic acid (CAS 16666-45-8), with molecular formula C7H12O2 and molecular weight 128.08 g/mol. IUPAC: 4,4-dimethylpent-2-enoic acid.
Chemical Property Profile of Trimethyl butenoic acid
Property Insights of Trimethyl butenoic acid
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Trimethyl butenoic acid. With a topological polar surface area (TPSA) of 37.3 Ų, Trimethyl butenoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Trimethyl butenoic acid has 1 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 Trimethyl butenoic acid?
The CAS number of Trimethyl butenoic acid is 16666-45-8.
What is the molecular formula of Trimethyl butenoic acid?
The molecular formula of Trimethyl butenoic acid is C7H12O2.
What is the molecular weight of Trimethyl butenoic acid?
The molecular weight of Trimethyl butenoic acid is 128.08 g/mol.
Where can I buy Trimethyl butenoic acid?
You can request a quote for Trimethyl butenoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Trimethyl butenoic acid?
Yes, KEHONG BIO provides custom synthesis services for Trimethyl butenoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.