Heptanoic acid, ester with 2,2-dimethyl-1,3-propanediol
TL;DR: Heptanoic acid, ester with 2,2-dimethyl-1,3-propanediol (CAS 68855-18-5) is a chemical compound with molecular formula C12H26O4 and molecular weight 234.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,2-dimethylpropane-1,3-diol;heptanoic acid
Also Known As: Neopentyl glycol heptanoate, Heptanoic acid, neopentyl glycol ester, 2,2-dimethylpropane-1,3-diol;heptanoic acid, EC 272-469-1, 2,2-dimethylpropane-1,3-diol; heptanoic acid
| Molecular Formula | C12H26O4 |
|---|---|
| Molecular Weight | 234.18 g/mol |
| LogP | 2.04 |
| Topological Polar Surface Area | 77.8 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 234.1831 |
| Heavy Atoms | 16 |
| Complexity | 123.0 |
Chemical Identifiers
| CAS Number | 68855-18-5 |
|---|---|
| SMILES | CCCCCCC(=O)O.CC(C)(CO)CO |
| InChIKey | VRYUGRNJSPQWJC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Heptanoic acid, ester with 2,2-dimethyl-1,3-propanediol (CAS 68855-18-5), with molecular formula C12H26O4 and molecular weight 234.18 g/mol. IUPAC: 2,2-dimethylpropane-1,3-diol;heptanoic acid.
Chemical Property Profile of Heptanoic acid, ester with 2,2-dimethyl-1,3-propanediol
Property Insights of Heptanoic acid, ester with 2,2-dimethyl-1,3-propanediol
The XLogP value of 2.04 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Heptanoic acid, ester with 2,2-dimethyl-1,3-propanediol. The TPSA of 77.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Heptanoic acid, ester with 2,2-dimethyl-1,3-propanediol. Following Lipinski's Rule of Five, Heptanoic acid, ester with 2,2-dimethyl-1,3-propanediol has 3 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 Heptanoic acid, ester with 2,2-dimethyl-1,3-propanediol?
The CAS number of Heptanoic acid, ester with 2,2-dimethyl-1,3-propanediol is 68855-18-5.
What is the molecular formula of Heptanoic acid, ester with 2,2-dimethyl-1,3-propanediol?
The molecular formula of Heptanoic acid, ester with 2,2-dimethyl-1,3-propanediol is C12H26O4.
What is the molecular weight of Heptanoic acid, ester with 2,2-dimethyl-1,3-propanediol?
The molecular weight of Heptanoic acid, ester with 2,2-dimethyl-1,3-propanediol is 234.18 g/mol.
Where can I buy Heptanoic acid, ester with 2,2-dimethyl-1,3-propanediol?
You can request a quote for Heptanoic acid, ester with 2,2-dimethyl-1,3-propanediol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Heptanoic acid, ester with 2,2-dimethyl-1,3-propanediol?
Yes, KEHONG BIO provides custom synthesis services for Heptanoic acid, ester with 2,2-dimethyl-1,3-propanediol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.