Heptanoic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl ester
TL;DR: Heptanoic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl ester (CAS 58344-20-0) is a chemical compound with molecular formula C21H30O4 and molecular weight 346.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-yl] heptanoate
Also Known As: D 725, Heptanoic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl ester, Heptanoate de ((methylenedioxy-3,4 phenyl)-1 dimethyl-4,4 pentene-1) yle-3 [French], Heptanoate de ((methylenedioxy-3,4 phenyl)-1 dimethyl-4,4 pentene-1) yle-3, [(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-yl] heptanoate
| Molecular Formula | C21H30O4 |
|---|---|
| Molecular Weight | 346.21 g/mol |
| LogP | 5.3568 |
| Topological Polar Surface Area | 44.76 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 346.21442 |
| Heavy Atoms | 25 |
| Complexity | 598.4039 |
Chemical Identifiers
| CAS Number | 58344-20-0 |
|---|---|
| SMILES | CCCCCCC(=O)OC(/C=C/C1=CC2=C(C=C1)OCO2)C(C)(C)C |
Product Overview
Heptanoic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl ester (CAS 58344-20-0), with molecular formula C21H30O4 and molecular weight 346.21 g/mol. IUPAC: [(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-yl] heptanoate.
Chemical Property Profile of Heptanoic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl ester
Property Insights of Heptanoic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl ester
The XLogP value of 5.3568 indicates that Heptanoic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.76 Ų, Heptanoic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Heptanoic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl ester has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Heptanoic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl ester?
The CAS number of Heptanoic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl ester is 58344-20-0.
What is the molecular formula of Heptanoic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl ester?
The molecular formula of Heptanoic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl ester is C21H30O4.
What is the molecular weight of Heptanoic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl ester?
The molecular weight of Heptanoic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl ester is 346.21 g/mol.
Where can I buy Heptanoic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl ester?
You can request a quote for Heptanoic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Heptanoic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl ester?
Yes, KEHONG BIO provides custom synthesis services for Heptanoic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.