[10-[4-[4-[4-(1-butoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl]phenoxy]decyl-hydroxy-methylsilyl]oxidanium

C37H51O8Si+ — CID 142809623

About [10-[4-[4-[4-(1-butoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl]phenoxy]decyl-hydroxy-methylsilyl]oxidanium

[10-[4-[4-[4-(1-butoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl]phenoxy]decyl-hydroxy-methylsilyl]oxidanium (PubChem CID 142809623) has the molecular formula C37H51O8Si+ and a molecular weight of 651.89 g/mol. Its IUPAC name is [10-[4-[4-[4-(1-butoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl]phenoxy]decyl-hydroxy-methylsilyl]oxidanium.

Molecular Properties

• Compound Name: [10-[4-[4-[4-(1-butoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl]phenoxy]decyl-hydroxy-methylsilyl]oxidanium
• PubChem CID: 142809623
• Molecular Formula: C37H51O8Si+
• Molecular Weight: 651.89 g/mol
• Exact Mass: 651.33
• IUPAC Name: [10-[4-[4-[4-(1-butoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl]phenoxy]decyl-hydroxy-methylsilyl]oxidanium
• SMILES: CCCCOC(=O)C(C)Oc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCCCC[Si](C)(O)[OH2+])cc3)cc2)cc1
• InChI: InChI=1S/C37H50O8Si/c1-4-5-26-43-36(38)29(2)44-34-22-24-35(25-23-34)45-37(39)32-16-14-30(15-17-32)31-18-20-33(21-19-31)42-27-12-10-8-6-7-9-11-13-28-46(3,40)41/h14-25,29,40-41H,4-13,26-28H2,1-3H3/p+1
• InChIKey: JVFUAZFOGRCTCB-UHFFFAOYSA-O
• XLogP: 7.97
• TPSA: 114.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.89
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [10-[4-[4-[4-(1-butoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl]phenoxy]decyl-hydroxy-methylsilyl]oxidanium?

The IUPAC name of [10-[4-[4-[4-(1-butoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl]phenoxy]decyl-hydroxy-methylsilyl]oxidanium (CID 142809623) is [10-[4-[4-[4-(1-butoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl]phenoxy]decyl-hydroxy-methylsilyl]oxidanium.

What is the SMILES notation for [10-[4-[4-[4-(1-butoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl]phenoxy]decyl-hydroxy-methylsilyl]oxidanium?

The canonical SMILES for [10-[4-[4-[4-(1-butoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl]phenoxy]decyl-hydroxy-methylsilyl]oxidanium is CCCCOC(=O)C(C)Oc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCCCC[Si](C)(O)[OH2+])cc3)cc2)cc1.

What is the InChIKey of [10-[4-[4-[4-(1-butoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl]phenoxy]decyl-hydroxy-methylsilyl]oxidanium?

The InChIKey is JVFUAZFOGRCTCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H50O8Si/c1-4-5-26-43-36(38)29(2)44-34-22-24-35(25-23-34)45-37(39)32-16-14-30(15-17-32)31-18-20-33(21-19-31)42-27-12-10-8-6-7-9-11-13-28-46(3,40)41/h14-25,29,40-41H,4-13,26-28H2,1-3H3/p+1.

What are the key properties of [10-[4-[4-[4-(1-butoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl]phenoxy]decyl-hydroxy-methylsilyl]oxidanium?

[10-[4-[4-[4-(1-butoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl]phenoxy]decyl-hydroxy-methylsilyl]oxidanium has a molecular weight of 651.89 g/mol, XLogP of 7.97, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[4-[4-[4-(1-butoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl]phenoxy]decyl-hydroxy-methylsilyl]oxidanium is sourced from PubChem (CID 142809623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).