trimethyl[2-(4-{4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl}phenyl)ethynyl]silane

• ChemBase ID: 117050
• Molecular Formular: C19H26O3Si
• Molecular Mass: 330.49344
• Monoisotopic Mass: 330.16512122
• SMILES: C12(OCC(CO2)(CO1)CCC)c1ccc(C#C[Si](C)(C)C)cc1
• Canonical SMILES: CCCC12COC(OC1)(OC2)c1ccc(cc1)C#C[Si](C)(C)C
• InChI: InChI=1S/C19H26O3Si/c1-5-11-18-13-20-19(21-14-18,22-15-18)17-8-6-16(7-9-17)10-12-23(2,3)4/h6-9H,5,11,13-15H2,1-4H3
• InChIKey: FMLJQWIMQVSUMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[2-(4-{4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl}phenyl)ethynyl]silane
• IUPAC Traditional name: trimethyl[2-(4-{4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl}phenyl)ethynyl]silane
• Synonyms: trimethyl{[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]oct-1-yl)phenyl]ethynyl}silane

Database IDs

• MDL Number: MFCD21091989
• PubChem SID: 162101930
• PubChem CID: 3065685

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4061
• LogD (pH = 7.4): 5.4061
• Log P: 5.4061
• Molar Refractivity: 85.1149 cm^3
• Polarizability: 36.69612 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 3.828

Product Information

• Purity: 95%