triethoxy-[3-[4-[4-[10-[2-ethyl-2-(methoxymethyl)butoxy]decoxy]phenyl]phenoxy]propyl]silane

C39H66O7Si — CID 91075767

About triethoxy-[3-[4-[4-[10-[2-ethyl-2-(methoxymethyl)butoxy]decoxy]phenyl]phenoxy]propyl]silane

triethoxy-[3-[4-[4-[10-[2-ethyl-2-(methoxymethyl)butoxy]decoxy]phenyl]phenoxy]propyl]silane (PubChem CID 91075767) has the molecular formula C39H66O7Si and a molecular weight of 675.04 g/mol. Its IUPAC name is triethoxy-[3-[4-[4-[10-[2-ethyl-2-(methoxymethyl)butoxy]decoxy]phenyl]phenoxy]propyl]silane.

Molecular Properties

• Compound Name: triethoxy-[3-[4-[4-[10-[2-ethyl-2-(methoxymethyl)butoxy]decoxy]phenyl]phenoxy]propyl]silane
• PubChem CID: 91075767
• Molecular Formula: C39H66O7Si
• Molecular Weight: 675.04 g/mol
• Exact Mass: 674.46
• IUPAC Name: triethoxy-[3-[4-[4-[10-[2-ethyl-2-(methoxymethyl)butoxy]decoxy]phenyl]phenoxy]propyl]silane
• SMILES: CCO[Si](CCCOc1ccc(-c2ccc(OCCCCCCCCCCOCC(CC)(CC)COC)cc2)cc1)(OCC)OCC
• InChI: InChI=1S/C39H66O7Si/c1-7-39(8-2,33-40-6)34-41-29-18-16-14-12-13-15-17-19-30-42-37-25-21-35(22-26-37)36-23-27-38(28-24-36)43-31-20-32-47(44-9-3,45-10-4)46-11-5/h21-28H,7-20,29-34H2,1-6H3
• InChIKey: KJIKSFVQTLAPMG-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 64.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.04
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of triethoxy-[3-[4-[4-[10-[2-ethyl-2-(methoxymethyl)butoxy]decoxy]phenyl]phenoxy]propyl]silane?

The IUPAC name of triethoxy-[3-[4-[4-[10-[2-ethyl-2-(methoxymethyl)butoxy]decoxy]phenyl]phenoxy]propyl]silane (CID 91075767) is triethoxy-[3-[4-[4-[10-[2-ethyl-2-(methoxymethyl)butoxy]decoxy]phenyl]phenoxy]propyl]silane.

What is the SMILES notation for triethoxy-[3-[4-[4-[10-[2-ethyl-2-(methoxymethyl)butoxy]decoxy]phenyl]phenoxy]propyl]silane?

The canonical SMILES for triethoxy-[3-[4-[4-[10-[2-ethyl-2-(methoxymethyl)butoxy]decoxy]phenyl]phenoxy]propyl]silane is CCO[Si](CCCOc1ccc(-c2ccc(OCCCCCCCCCCOCC(CC)(CC)COC)cc2)cc1)(OCC)OCC.

What is the InChIKey of triethoxy-[3-[4-[4-[10-[2-ethyl-2-(methoxymethyl)butoxy]decoxy]phenyl]phenoxy]propyl]silane?

The InChIKey is KJIKSFVQTLAPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66O7Si/c1-7-39(8-2,33-40-6)34-41-29-18-16-14-12-13-15-17-19-30-42-37-25-21-35(22-26-37)36-23-27-38(28-24-36)43-31-20-32-47(44-9-3,45-10-4)46-11-5/h21-28H,7-20,29-34H2,1-6H3.

What are the key properties of triethoxy-[3-[4-[4-[10-[2-ethyl-2-(methoxymethyl)butoxy]decoxy]phenyl]phenoxy]propyl]silane?

triethoxy-[3-[4-[4-[10-[2-ethyl-2-(methoxymethyl)butoxy]decoxy]phenyl]phenoxy]propyl]silane has a molecular weight of 675.04 g/mol, XLogP of 10.14, 30 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for triethoxy-[3-[4-[4-[10-[2-ethyl-2-(methoxymethyl)butoxy]decoxy]phenyl]phenoxy]propyl]silane is sourced from PubChem (CID 91075767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).