4,4-Dimethyl-pent-2-enoic acid methyl ester
TL;DR: 4,4-Dimethyl-pent-2-enoic acid methyl ester (CAS 57539-96-5) is a chemical compound with molecular formula C8H14O2 and molecular weight 142.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4,4-dimethylpent-2-enoate
Also Known As: methyl 4,4-dimethylpent-2-enoate, Methyl (E)-4,4-dimethyl-2-pentenoate, 4,4-Dimethyl-pent-2-enoic acid methyl ester, 2-Pentenoic acid, 4,4-dimethyl-, methyl ester, 2-Pentenoic acid, 4,4-dimethyl-, methyl ester, (Z)-
| Molecular Formula | C8H14O2 |
|---|---|
| Molecular Weight | 142.10 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 142.09938 |
| Heavy Atoms | 10 |
| Complexity | 140.0 |
Chemical Identifiers
| CAS Number | 57539-96-5 |
|---|---|
| SMILES | CC(C)(C)C=CC(=O)OC |
| InChIKey | QXLWRINPDMKVHW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4,4-Dimethyl-pent-2-enoic acid methyl ester (CAS 57539-96-5), with molecular formula C8H14O2 and molecular weight 142.10 g/mol. IUPAC: methyl 4,4-dimethylpent-2-enoate.
Chemical Property Profile of 4,4-Dimethyl-pent-2-enoic acid methyl ester
Property Insights of 4,4-Dimethyl-pent-2-enoic acid methyl ester
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4,4-Dimethyl-pent-2-enoic acid methyl ester. With a topological polar surface area (TPSA) of 26.3 Ų, 4,4-Dimethyl-pent-2-enoic acid methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4,4-Dimethyl-pent-2-enoic acid methyl ester 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 4,4-Dimethyl-pent-2-enoic acid methyl ester?
The CAS number of 4,4-Dimethyl-pent-2-enoic acid methyl ester is 57539-96-5.
What is the molecular formula of 4,4-Dimethyl-pent-2-enoic acid methyl ester?
The molecular formula of 4,4-Dimethyl-pent-2-enoic acid methyl ester is C8H14O2.
What is the molecular weight of 4,4-Dimethyl-pent-2-enoic acid methyl ester?
The molecular weight of 4,4-Dimethyl-pent-2-enoic acid methyl ester is 142.10 g/mol.
Where can I buy 4,4-Dimethyl-pent-2-enoic acid methyl ester?
You can request a quote for 4,4-Dimethyl-pent-2-enoic acid methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,4-Dimethyl-pent-2-enoic acid methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 4,4-Dimethyl-pent-2-enoic acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.