triethoxy-[3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]silane

C27H40O6Si — CID 123674102

About triethoxy-[3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]silane

triethoxy-[3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]silane (PubChem CID 123674102) has the molecular formula C27H40O6Si and a molecular weight of 488.70 g/mol. Its IUPAC name is triethoxy-[3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]silane.

Molecular Properties

• Compound Name: triethoxy-[3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]silane
• PubChem CID: 123674102
• Molecular Formula: C27H40O6Si
• Molecular Weight: 488.70 g/mol
• Exact Mass: 488.26
• IUPAC Name: triethoxy-[3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]silane
• SMILES: CCO[Si](CCCOc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1)(OCC)OCC
• InChI: InChI=1S/C27H40O6Si/c1-6-31-34(32-7-2,33-8-3)19-9-18-28-24-14-10-22(11-15-24)27(4,5)23-12-16-25(17-13-23)29-20-26-21-30-26/h10-17,26H,6-9,18-21H2,1-5H3
• InChIKey: PBPXHKCBQGHNFL-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 58.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.70
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of triethoxy-[3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]silane?

The IUPAC name of triethoxy-[3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]silane (CID 123674102) is triethoxy-[3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]silane.

What is the SMILES notation for triethoxy-[3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]silane?

The canonical SMILES for triethoxy-[3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]silane is CCO[Si](CCCOc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1)(OCC)OCC.

What is the InChIKey of triethoxy-[3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]silane?

The InChIKey is PBPXHKCBQGHNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O6Si/c1-6-31-34(32-7-2,33-8-3)19-9-18-28-24-14-10-22(11-15-24)27(4,5)23-12-16-25(17-13-23)29-20-26-21-30-26/h10-17,26H,6-9,18-21H2,1-5H3.

What are the key properties of triethoxy-[3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]silane?

triethoxy-[3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]silane has a molecular weight of 488.70 g/mol, XLogP of 5.61, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for triethoxy-[3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]silane is sourced from PubChem (CID 123674102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).