5-[[[1,1-difluoro-2-[2-hydroxy-5-trimethoxysilyl-2-(3-trimethoxysilylpropyl)pentoxy]ethoxy]-difluoromethoxy]-difluoromethyl]nonan-5-ol

C27H54F6O11Si2 — CID 160629572

About 5-[[[1,1-difluoro-2-[2-hydroxy-5-trimethoxysilyl-2-(3-trimethoxysilylpropyl)pentoxy]ethoxy]-difluoromethoxy]-difluoromethyl]nonan-5-ol

5-[[[1,1-difluoro-2-[2-hydroxy-5-trimethoxysilyl-2-(3-trimethoxysilylpropyl)pentoxy]ethoxy]-difluoromethoxy]-difluoromethyl]nonan-5-ol (PubChem CID 160629572) has the molecular formula C27H54F6O11Si2 and a molecular weight of 724.88 g/mol. Its IUPAC name is 5-[[[1,1-difluoro-2-[2-hydroxy-5-trimethoxysilyl-2-(3-trimethoxysilylpropyl)pentoxy]ethoxy]-difluoromethoxy]-difluoromethyl]nonan-5-ol.

Molecular Properties

• Compound Name: 5-[[[1,1-difluoro-2-[2-hydroxy-5-trimethoxysilyl-2-(3-trimethoxysilylpropyl)pentoxy]ethoxy]-difluoromethoxy]-difluoromethyl]nonan-5-ol
• PubChem CID: 160629572
• Molecular Formula: C27H54F6O11Si2
• Molecular Weight: 724.88 g/mol
• Exact Mass: 724.31
• IUPAC Name: 5-[[[1,1-difluoro-2-[2-hydroxy-5-trimethoxysilyl-2-(3-trimethoxysilylpropyl)pentoxy]ethoxy]-difluoromethoxy]-difluoromethyl]nonan-5-ol
• SMILES: CCCCC(O)(CCCC)C(F)(F)OC(F)(F)OC(F)(F)COCC(O)(CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC
• InChI: InChI=1S/C27H54F6O11Si2/c1-9-11-17-24(35,18-12-10-2)26(30,31)44-27(32,33)43-25(28,29)22-42-21-23(34,15-13-19-45(36-3,37-4)38-5)16-14-20-46(39-6,40-7)41-8/h34-35H,9-22H2,1-8H3
• InChIKey: RHTBVJYWJYNPHQ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 123.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.88
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[[1,1-difluoro-2-[2-hydroxy-5-trimethoxysilyl-2-(3-trimethoxysilylpropyl)pentoxy]ethoxy]-difluoromethoxy]-difluoromethyl]nonan-5-ol?

The IUPAC name of 5-[[[1,1-difluoro-2-[2-hydroxy-5-trimethoxysilyl-2-(3-trimethoxysilylpropyl)pentoxy]ethoxy]-difluoromethoxy]-difluoromethyl]nonan-5-ol (CID 160629572) is 5-[[[1,1-difluoro-2-[2-hydroxy-5-trimethoxysilyl-2-(3-trimethoxysilylpropyl)pentoxy]ethoxy]-difluoromethoxy]-difluoromethyl]nonan-5-ol.

What is the SMILES notation for 5-[[[1,1-difluoro-2-[2-hydroxy-5-trimethoxysilyl-2-(3-trimethoxysilylpropyl)pentoxy]ethoxy]-difluoromethoxy]-difluoromethyl]nonan-5-ol?

The canonical SMILES for 5-[[[1,1-difluoro-2-[2-hydroxy-5-trimethoxysilyl-2-(3-trimethoxysilylpropyl)pentoxy]ethoxy]-difluoromethoxy]-difluoromethyl]nonan-5-ol is CCCCC(O)(CCCC)C(F)(F)OC(F)(F)OC(F)(F)COCC(O)(CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC.

What is the InChIKey of 5-[[[1,1-difluoro-2-[2-hydroxy-5-trimethoxysilyl-2-(3-trimethoxysilylpropyl)pentoxy]ethoxy]-difluoromethoxy]-difluoromethyl]nonan-5-ol?

The InChIKey is RHTBVJYWJYNPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54F6O11Si2/c1-9-11-17-24(35,18-12-10-2)26(30,31)44-27(32,33)43-25(28,29)22-42-21-23(34,15-13-19-45(36-3,37-4)38-5)16-14-20-46(39-6,40-7)41-8/h34-35H,9-22H2,1-8H3.

What are the key properties of 5-[[[1,1-difluoro-2-[2-hydroxy-5-trimethoxysilyl-2-(3-trimethoxysilylpropyl)pentoxy]ethoxy]-difluoromethoxy]-difluoromethyl]nonan-5-ol?

5-[[[1,1-difluoro-2-[2-hydroxy-5-trimethoxysilyl-2-(3-trimethoxysilylpropyl)pentoxy]ethoxy]-difluoromethoxy]-difluoromethyl]nonan-5-ol has a molecular weight of 724.88 g/mol, XLogP of 5.93, 29 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[1,1-difluoro-2-[2-hydroxy-5-trimethoxysilyl-2-(3-trimethoxysilylpropyl)pentoxy]ethoxy]-difluoromethoxy]-difluoromethyl]nonan-5-ol is sourced from PubChem (CID 160629572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).