Propanedioic acid, 2-heptyl-, 1,3-dimethyl ester
TL;DR: Propanedioic acid, 2-heptyl-, 1,3-dimethyl ester (CAS 94546-56-2) is a chemical compound with molecular formula C12H22O4 and molecular weight 230.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 2-heptylpropanedioate
Also Known As: Dimethyl heptylmalonate, Dimethyl 2-heptylpropanedioate, 1-Chlorodibenzo-p-dioxin, Dimethyl heptylpropanedioate, Propanedioic acid, heptyl-, dimethyl ester
| Molecular Formula | C12H22O4 |
|---|---|
| Molecular Weight | 230.15 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 10 |
| Exact Mass | 230.15181 |
| Heavy Atoms | 16 |
| Complexity | 197.0 |
Chemical Identifiers
| CAS Number | 94546-56-2 |
|---|---|
| SMILES | CCCCCCCC(C(=O)OC)C(=O)OC |
| InChIKey | UPVFLKZRQSPLQQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Propanedioic acid, 2-heptyl-, 1,3-dimethyl ester (CAS 94546-56-2), with molecular formula C12H22O4 and molecular weight 230.15 g/mol. IUPAC: dimethyl 2-heptylpropanedioate.
Chemical Property Profile of Propanedioic acid, 2-heptyl-, 1,3-dimethyl ester
Property Insights of Propanedioic acid, 2-heptyl-, 1,3-dimethyl ester
The XLogP value of 3.8 indicates that Propanedioic acid, 2-heptyl-, 1,3-dimethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.6 Ų, Propanedioic acid, 2-heptyl-, 1,3-dimethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Propanedioic acid, 2-heptyl-, 1,3-dimethyl ester 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 Propanedioic acid, 2-heptyl-, 1,3-dimethyl ester?
The CAS number of Propanedioic acid, 2-heptyl-, 1,3-dimethyl ester is 94546-56-2.
What is the molecular formula of Propanedioic acid, 2-heptyl-, 1,3-dimethyl ester?
The molecular formula of Propanedioic acid, 2-heptyl-, 1,3-dimethyl ester is C12H22O4.
What is the molecular weight of Propanedioic acid, 2-heptyl-, 1,3-dimethyl ester?
The molecular weight of Propanedioic acid, 2-heptyl-, 1,3-dimethyl ester is 230.15 g/mol.
Where can I buy Propanedioic acid, 2-heptyl-, 1,3-dimethyl ester?
You can request a quote for Propanedioic acid, 2-heptyl-, 1,3-dimethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Propanedioic acid, 2-heptyl-, 1,3-dimethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Propanedioic acid, 2-heptyl-, 1,3-dimethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.