4-(1,3-Butadienyl)-3,5,5-trimethyl-2-cyclohexen-1-one
TL;DR: 4-(1,3-Butadienyl)-3,5,5-trimethyl-2-cyclohexen-1-one (CAS 5896-02-6) is a chemical compound with molecular formula C13H18O and molecular weight 190.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-buta-1,3-dienyl-3,5,5-trimethylcyclohex-2-en-1-one
Also Known As: 4-(1,3-butadienyl)-3,5,5-trimethyl-2-cyclohexen-1-one, 4-(1,3-Butadien-1-yl)-3,5,5-trimethyl-2-cyclohexen-1-one
| Molecular Formula | C13H18O |
|---|---|
| Molecular Weight | 190.14 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 190.13577 |
| Heavy Atoms | 14 |
| Complexity | 305.0 |
Chemical Identifiers
| CAS Number | 5896-02-6 |
|---|---|
| SMILES | CC1=CC(=O)CC(C1C=CC=C)(C)C |
| InChIKey | YKVWPZJHENXDAJ-UHFFFAOYSA-N |
Product Overview
4-(1,3-Butadienyl)-3,5,5-trimethyl-2-cyclohexen-1-one (CAS 5896-02-6), with molecular formula C13H18O and molecular weight 190.14 g/mol. IUPAC: 4-buta-1,3-dienyl-3,5,5-trimethylcyclohex-2-en-1-one.
Chemical Property Profile of 4-(1,3-Butadienyl)-3,5,5-trimethyl-2-cyclohexen-1-one
Property Insights of 4-(1,3-Butadienyl)-3,5,5-trimethyl-2-cyclohexen-1-one
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(1,3-Butadienyl)-3,5,5-trimethyl-2-cyclohexen-1-one. With a topological polar surface area (TPSA) of 17.1 Ų, 4-(1,3-Butadienyl)-3,5,5-trimethyl-2-cyclohexen-1-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(1,3-Butadienyl)-3,5,5-trimethyl-2-cyclohexen-1-one has 0 hydrogen bond donor(s) and 1 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 4-(1,3-Butadienyl)-3,5,5-trimethyl-2-cyclohexen-1-one?
The CAS number of 4-(1,3-Butadienyl)-3,5,5-trimethyl-2-cyclohexen-1-one is 5896-02-6.
What is the molecular formula of 4-(1,3-Butadienyl)-3,5,5-trimethyl-2-cyclohexen-1-one?
The molecular formula of 4-(1,3-Butadienyl)-3,5,5-trimethyl-2-cyclohexen-1-one is C13H18O.
What is the molecular weight of 4-(1,3-Butadienyl)-3,5,5-trimethyl-2-cyclohexen-1-one?
The molecular weight of 4-(1,3-Butadienyl)-3,5,5-trimethyl-2-cyclohexen-1-one is 190.14 g/mol.
Where can I buy 4-(1,3-Butadienyl)-3,5,5-trimethyl-2-cyclohexen-1-one?
You can request a quote for 4-(1,3-Butadienyl)-3,5,5-trimethyl-2-cyclohexen-1-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(1,3-Butadienyl)-3,5,5-trimethyl-2-cyclohexen-1-one?
Yes, KEHONG BIO provides custom synthesis services for 4-(1,3-Butadienyl)-3,5,5-trimethyl-2-cyclohexen-1-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.