2-(1,3-Benzodioxol-5-ylmethylidene)-4,4-dimethyl-3-oxopentanenitrile
TL;DR: 2-(1,3-Benzodioxol-5-ylmethylidene)-4,4-dimethyl-3-oxopentanenitrile (CAS 391649-79-9) is a chemical compound with molecular formula C15H15NO3 and molecular weight 257.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1,3-benzodioxol-5-ylmethylidene)-4,4-dimethyl-3-oxopentanenitrile
Also Known As: 2-[(2H-1,3-benzodioxol-5-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile, 2-(1,3-benzodioxol-5-ylmethylidene)-4,4-dimethyl-3-oxopentanenitrile, (E)-3-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpropanoyl)-2-propenenitrile, 3-BENZO[3,4-D]1,3-DIOXOLEN-5-YL-2-(2,2-DIMETHYLPROPANOYL)PROP-2-ENENITRILE, 2-(1,3-benzodioxol-5-ylmethylene)-4,4-dimethyl-3-oxo-pentanenitrile
| Molecular Formula | C15H15NO3 |
|---|---|
| Molecular Weight | 257.11 g/mol |
| LogP | 2.93748 |
| Topological Polar Surface Area | 59.32 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 257.1052 |
| Heavy Atoms | 19 |
| Complexity | 588.38873 |
Chemical Identifiers
| CAS Number | 391649-79-9 |
|---|---|
| SMILES | CC(C)(C)C(=O)C(=CC1=CC2=C(C=C1)OCO2)C#N |
Product Overview
2-(1,3-Benzodioxol-5-ylmethylidene)-4,4-dimethyl-3-oxopentanenitrile (CAS 391649-79-9), with molecular formula C15H15NO3 and molecular weight 257.11 g/mol. IUPAC: 2-(1,3-benzodioxol-5-ylmethylidene)-4,4-dimethyl-3-oxopentanenitrile.
Chemical Property Profile of 2-(1,3-Benzodioxol-5-ylmethylidene)-4,4-dimethyl-3-oxopentanenitrile
Property Insights of 2-(1,3-Benzodioxol-5-ylmethylidene)-4,4-dimethyl-3-oxopentanenitrile
The XLogP value of 2.93748 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(1,3-Benzodioxol-5-ylmethylidene)-4,4-dimethyl-3-oxopentanenitrile. With a topological polar surface area (TPSA) of 59.32 Ų, 2-(1,3-Benzodioxol-5-ylmethylidene)-4,4-dimethyl-3-oxopentanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(1,3-Benzodioxol-5-ylmethylidene)-4,4-dimethyl-3-oxopentanenitrile 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 2-(1,3-Benzodioxol-5-ylmethylidene)-4,4-dimethyl-3-oxopentanenitrile?
The CAS number of 2-(1,3-Benzodioxol-5-ylmethylidene)-4,4-dimethyl-3-oxopentanenitrile is 391649-79-9.
What is the molecular formula of 2-(1,3-Benzodioxol-5-ylmethylidene)-4,4-dimethyl-3-oxopentanenitrile?
The molecular formula of 2-(1,3-Benzodioxol-5-ylmethylidene)-4,4-dimethyl-3-oxopentanenitrile is C15H15NO3.
What is the molecular weight of 2-(1,3-Benzodioxol-5-ylmethylidene)-4,4-dimethyl-3-oxopentanenitrile?
The molecular weight of 2-(1,3-Benzodioxol-5-ylmethylidene)-4,4-dimethyl-3-oxopentanenitrile is 257.11 g/mol.
Where can I buy 2-(1,3-Benzodioxol-5-ylmethylidene)-4,4-dimethyl-3-oxopentanenitrile?
You can request a quote for 2-(1,3-Benzodioxol-5-ylmethylidene)-4,4-dimethyl-3-oxopentanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(1,3-Benzodioxol-5-ylmethylidene)-4,4-dimethyl-3-oxopentanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(1,3-Benzodioxol-5-ylmethylidene)-4,4-dimethyl-3-oxopentanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.