Dimethyl 3-methylhexanedioate
TL;DR: Dimethyl 3-methylhexanedioate (CAS 54576-13-5) is a chemical compound with molecular formula C9H16O4 and molecular weight 188.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 3-methylhexanedioate
Also Known As: Dimethyl 3-methylhexanedioate, 3-Methylhexanedioic acid dimethyl ester, Hexanedioic acid, 3-methyl-, dimethyl ester, Dimethyl 3-methylhexanedioate #, 1,6-DIMETHYL 3-METHYLHEXANEDIOATE
| Molecular Formula | C9H16O4 |
|---|---|
| Molecular Weight | 188.10 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 188.10486 |
| Heavy Atoms | 13 |
| Complexity | 176.0 |
Chemical Identifiers
| CAS Number | 54576-13-5 |
|---|---|
| SMILES | CC(CCC(=O)OC)CC(=O)OC |
| InChIKey | HOUQYONBQJFBPF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Dimethyl 3-methylhexanedioate (CAS 54576-13-5), with molecular formula C9H16O4 and molecular weight 188.10 g/mol. IUPAC: dimethyl 3-methylhexanedioate.
Chemical Property Profile of Dimethyl 3-methylhexanedioate
Property Insights of Dimethyl 3-methylhexanedioate
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dimethyl 3-methylhexanedioate. With a topological polar surface area (TPSA) of 52.6 Ų, Dimethyl 3-methylhexanedioate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Dimethyl 3-methylhexanedioate has 0 hydrogen bond donor(s) and 4 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 Dimethyl 3-methylhexanedioate?
The CAS number of Dimethyl 3-methylhexanedioate is 54576-13-5.
What is the molecular formula of Dimethyl 3-methylhexanedioate?
The molecular formula of Dimethyl 3-methylhexanedioate is C9H16O4.
What is the molecular weight of Dimethyl 3-methylhexanedioate?
The molecular weight of Dimethyl 3-methylhexanedioate is 188.10 g/mol.
Where can I buy Dimethyl 3-methylhexanedioate?
You can request a quote for Dimethyl 3-methylhexanedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dimethyl 3-methylhexanedioate?
Yes, KEHONG BIO provides custom synthesis services for Dimethyl 3-methylhexanedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.