[2-(hydroxymethyl)-3-methoxy-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate

C64H69BrO5 — CID 130438601

About [2-(hydroxymethyl)-3-methoxy-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate

[2-(hydroxymethyl)-3-methoxy-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate (PubChem CID 130438601) has the molecular formula C64H69BrO5 and a molecular weight of 998.16 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-methoxy-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate.

Molecular Properties

• Compound Name: [2-(hydroxymethyl)-3-methoxy-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate
• PubChem CID: 130438601
• Molecular Formula: C64H69BrO5
• Molecular Weight: 998.16 g/mol
• Exact Mass: 996.43
• IUPAC Name: [2-(hydroxymethyl)-3-methoxy-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate
• SMILES: COC(=O)C(C)(CO)COC(=O)CCC(CC(CC(CC(CC(CC(CC(Br)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C64H69BrO5/c1-64(46-66,63(68)69-2)47-70-62(67)39-38-55(48-24-10-3-11-25-48)40-56(49-26-12-4-13-27-49)41-57(50-28-14-5-15-29-50)42-58(51-30-16-6-17-31-51)43-59(52-32-18-7-19-33-52)44-60(53-34-20-8-21-35-53)45-61(65)54-36-22-9-23-37-54/h3-37,55-61,66H,38-47H2,1-2H3
• InChIKey: MEKCZVRBQRGCGJ-UHFFFAOYSA-N
• XLogP: 15.66
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.16
LogP ≤ 5	15.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-methoxy-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate?

The IUPAC name of [2-(hydroxymethyl)-3-methoxy-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate (CID 130438601) is [2-(hydroxymethyl)-3-methoxy-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate.

What is the SMILES notation for [2-(hydroxymethyl)-3-methoxy-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate?

The canonical SMILES for [2-(hydroxymethyl)-3-methoxy-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate is COC(=O)C(C)(CO)COC(=O)CCC(CC(CC(CC(CC(CC(CC(Br)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.

What is the InChIKey of [2-(hydroxymethyl)-3-methoxy-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate?

The InChIKey is MEKCZVRBQRGCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H69BrO5/c1-64(46-66,63(68)69-2)47-70-62(67)39-38-55(48-24-10-3-11-25-48)40-56(49-26-12-4-13-27-49)41-57(50-28-14-5-15-29-50)42-58(51-30-16-6-17-31-51)43-59(52-32-18-7-19-33-52)44-60(53-34-20-8-21-35-53)45-61(65)54-36-22-9-23-37-54/h3-37,55-61,66H,38-47H2,1-2H3.

What are the key properties of [2-(hydroxymethyl)-3-methoxy-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate?

[2-(hydroxymethyl)-3-methoxy-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate has a molecular weight of 998.16 g/mol, XLogP of 15.66, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(hydroxymethyl)-3-methoxy-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate is sourced from PubChem (CID 130438601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).