3,5,5-Trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one
TL;DR: 3,5,5-Trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one (CAS 79734-43-3) is a chemical compound with molecular formula C13H18O2 and molecular weight 206.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,5,5-trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one
Also Known As: 2-Cyclohexen-1-one, 3,5,5-trimethyl-4-(3-oxo-1-butenyl)-, 3,5,5-trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one, 2-Cyclohexen-1-one, 3,5,5-trimethyl-4-[(1E)-3-oxo-1-butenyl]-, 3,5,5-TRIMETHYL-4-(3-OXOBUT-1-EN-1-YL)CYCLOHEX-2-EN-1-ONE
| Molecular Formula | C13H18O2 |
|---|---|
| Molecular Weight | 206.13 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 34.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 206.13068 |
| Heavy Atoms | 15 |
| Complexity | 346.0 |
Chemical Identifiers
| CAS Number | 79734-43-3 |
|---|---|
| SMILES | CC1=CC(=O)CC(C1C=CC(=O)C)(C)C |
| InChIKey | MLYOGKJJENFVJN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,5,5-Trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one (CAS 79734-43-3), with molecular formula C13H18O2 and molecular weight 206.13 g/mol. IUPAC: 3,5,5-trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one.
Chemical Property Profile of 3,5,5-Trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one
Property Insights of 3,5,5-Trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,5,5-Trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one. With a topological polar surface area (TPSA) of 34.1 Ų, 3,5,5-Trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,5,5-Trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one has 0 hydrogen bond donor(s) and 2 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 3,5,5-Trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one?
The CAS number of 3,5,5-Trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one is 79734-43-3.
What is the molecular formula of 3,5,5-Trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one?
The molecular formula of 3,5,5-Trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one is C13H18O2.
What is the molecular weight of 3,5,5-Trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one?
The molecular weight of 3,5,5-Trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one is 206.13 g/mol.
Where can I buy 3,5,5-Trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one?
You can request a quote for 3,5,5-Trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,5,5-Trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one?
Yes, KEHONG BIO provides custom synthesis services for 3,5,5-Trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.