3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-one

C30H49NO2SSi — CID 131843520

About 3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-one

3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 131843520) has the molecular formula C30H49NO2SSi and a molecular weight of 515.88 g/mol. Its IUPAC name is 3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-one
• PubChem CID: 131843520
• Molecular Formula: C30H49NO2SSi
• Molecular Weight: 515.88 g/mol
• Exact Mass: 515.33
• IUPAC Name: 3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-one
• SMILES: CCCCSC1=C(/C=C/c2ccc(N(CC)CCO[Si](C)(C)C(C)(C)C)cc2)CC(C)(C)CC1=O
• InChI: InChI=1S/C30H49NO2SSi/c1-10-12-21-34-28-25(22-30(6,7)23-27(28)32)16-13-24-14-17-26(18-15-24)31(11-2)19-20-33-35(8,9)29(3,4)5/h13-18H,10-12,19-23H2,1-9H3/b16-13+
• InChIKey: UHMRPEQMNHSHKU-DTQAZKPQSA-N
• XLogP: 8.72
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.88
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-one?

The IUPAC name of 3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-one (CID 131843520) is 3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-one.

What is the SMILES notation for 3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-one?

The canonical SMILES for 3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-one is CCCCSC1=C(/C=C/c2ccc(N(CC)CCO[Si](C)(C)C(C)(C)C)cc2)CC(C)(C)CC1=O.

What is the InChIKey of 3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-one?

The InChIKey is UHMRPEQMNHSHKU-DTQAZKPQSA-N. The full InChI is InChI=1S/C30H49NO2SSi/c1-10-12-21-34-28-25(22-30(6,7)23-27(28)32)16-13-24-14-17-26(18-15-24)31(11-2)19-20-33-35(8,9)29(3,4)5/h13-18H,10-12,19-23H2,1-9H3/b16-13+.

What are the key properties of 3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-one?

3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 515.88 g/mol, XLogP of 8.72, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 131843520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).