(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-[di(propan-2-yl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)silyl]oxy-4,6-dimethyloct-6-enal

C27H45F11O3Si2 — CID 162538239

About (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-[di(propan-2-yl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)silyl]oxy-4,6-dimethyloct-6-enal

(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-[di(propan-2-yl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)silyl]oxy-4,6-dimethyloct-6-enal (PubChem CID 162538239) has the molecular formula C27H45F11O3Si2 and a molecular weight of 682.80 g/mol. Its IUPAC name is (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-[di(propan-2-yl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)silyl]oxy-4,6-dimethyloct-6-enal.

Molecular Properties

• Compound Name: (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-[di(propan-2-yl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)silyl]oxy-4,6-dimethyloct-6-enal
• PubChem CID: 162538239
• Molecular Formula: C27H45F11O3Si2
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.27
• IUPAC Name: (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-[di(propan-2-yl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)silyl]oxy-4,6-dimethyloct-6-enal
• SMILES: C/C=C(\C)C(O[Si](C(C)C)(C(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C(CC=O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H45F11O3Si2/c1-13-18(6)21(19(7)20(14-15-39)40-42(11,12)22(8,9)10)41-43(16(2)3,17(4)5)27(37,38)25(32,33)23(28,29)24(30,31)26(34,35)36/h13,15-17,19-21H,14H2,1-12H3/b18-13+
• InChIKey: KUZHRWQCXMVIHH-QGOAFFKASA-N
• XLogP: 10.36
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.80
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-[di(propan-2-yl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)silyl]oxy-4,6-dimethyloct-6-enal?

The IUPAC name of (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-[di(propan-2-yl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)silyl]oxy-4,6-dimethyloct-6-enal (CID 162538239) is (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-[di(propan-2-yl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)silyl]oxy-4,6-dimethyloct-6-enal.

What is the SMILES notation for (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-[di(propan-2-yl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)silyl]oxy-4,6-dimethyloct-6-enal?

The canonical SMILES for (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-[di(propan-2-yl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)silyl]oxy-4,6-dimethyloct-6-enal is C/C=C(\C)C(O[Si](C(C)C)(C(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C(CC=O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-[di(propan-2-yl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)silyl]oxy-4,6-dimethyloct-6-enal?

The InChIKey is KUZHRWQCXMVIHH-QGOAFFKASA-N. The full InChI is InChI=1S/C27H45F11O3Si2/c1-13-18(6)21(19(7)20(14-15-39)40-42(11,12)22(8,9)10)41-43(16(2)3,17(4)5)27(37,38)25(32,33)23(28,29)24(30,31)26(34,35)36/h13,15-17,19-21H,14H2,1-12H3/b18-13+.

What are the key properties of (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-[di(propan-2-yl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)silyl]oxy-4,6-dimethyloct-6-enal?

(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-[di(propan-2-yl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)silyl]oxy-4,6-dimethyloct-6-enal has a molecular weight of 682.80 g/mol, XLogP of 10.36, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[tert-butyl(dimethyl)silyl]oxy-5-[di(propan-2-yl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)silyl]oxy-4,6-dimethyloct-6-enal is sourced from PubChem (CID 162538239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).