Orthobutyric acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol
TL;DR: Orthobutyric acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol (CAS 70636-93-0) is a chemical compound with molecular formula C12H22O3 and molecular weight 214.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-butyl-1-propyl-2,6,7-trioxabicyclo[2.2.2]octane
Also Known As: 2,6,7-Trioxabicyclo(2.2.2)octane, 4-butyl-1-propyl-, Orthobutyric acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol, 1-butyl-4-propyl-3,5,8-trioxabicyclo[2.2.2]octane, 4-BUTYL-1-PROPYL-2,6,7-TRIOXABICYCLO[2.2.2]OCTANE, 2,6,7-Trioxabicyclo[2.2.2]octane, 4-butyl-1-propyl-
| Molecular Formula | C12H22O3 |
|---|---|
| Molecular Weight | 214.16 g/mol |
| LogP | 2.6939 |
| Topological Polar Surface Area | 27.69 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 214.15689 |
| Heavy Atoms | 15 |
| Complexity | 190.38345 |
Chemical Identifiers
| CAS Number | 70636-93-0 |
|---|---|
| SMILES | CCCCC12COC(OC1)(OC2)CCC |
Product Overview
Orthobutyric acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol (CAS 70636-93-0), with molecular formula C12H22O3 and molecular weight 214.16 g/mol. IUPAC: 4-butyl-1-propyl-2,6,7-trioxabicyclo[2.2.2]octane.
Chemical Property Profile of Orthobutyric acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol
Property Insights of Orthobutyric acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol
The XLogP value of 2.6939 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Orthobutyric acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol. With a topological polar surface area (TPSA) of 27.69 Ų, Orthobutyric acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Orthobutyric acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol has 0 hydrogen bond donor(s) and 3 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 Orthobutyric acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol?
The CAS number of Orthobutyric acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol is 70636-93-0.
What is the molecular formula of Orthobutyric acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol?
The molecular formula of Orthobutyric acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol is C12H22O3.
What is the molecular weight of Orthobutyric acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol?
The molecular weight of Orthobutyric acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol is 214.16 g/mol.
Where can I buy Orthobutyric acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol?
You can request a quote for Orthobutyric acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-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 Orthobutyric acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol?
Yes, KEHONG BIO provides custom synthesis services for Orthobutyric acid, cyclic ester with 2-butyl-2-(hydroxymethyl)-1,3-propanediol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.