[2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate

C32H46BrF3O9 — CID 130438630

About [2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate

[2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate (PubChem CID 130438630) has the molecular formula C32H46BrF3O9 and a molecular weight of 711.61 g/mol. Its IUPAC name is [2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate.

Molecular Properties

• Compound Name: [2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate
• PubChem CID: 130438630
• Molecular Formula: C32H46BrF3O9
• Molecular Weight: 711.61 g/mol
• Exact Mass: 710.23
• IUPAC Name: [2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate
• SMILES: CC(=O)OCCCOC(=O)OCC(C)(COC(=O)C(C)(C)CC(Br)c1ccccc1)C(=O)OCCCCCCCCC(F)(F)F
• InChI: InChI=1S/C32H46BrF3O9/c1-24(37)41-19-14-20-43-29(40)45-23-31(4,28(39)42-18-13-8-6-5-7-12-17-32(34,35)36)22-44-27(38)30(2,3)21-26(33)25-15-10-9-11-16-25/h9-11,15-16,26H,5-8,12-14,17-23H2,1-4H3
• InChIKey: IAIQJKDQEAOIFC-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.61
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate?

The IUPAC name of [2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate (CID 130438630) is [2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate.

What is the SMILES notation for [2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate?

The canonical SMILES for [2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate is CC(=O)OCCCOC(=O)OCC(C)(COC(=O)C(C)(C)CC(Br)c1ccccc1)C(=O)OCCCCCCCCC(F)(F)F.

What is the InChIKey of [2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate?

The InChIKey is IAIQJKDQEAOIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46BrF3O9/c1-24(37)41-19-14-20-43-29(40)45-23-31(4,28(39)42-18-13-8-6-5-7-12-17-32(34,35)36)22-44-27(38)30(2,3)21-26(33)25-15-10-9-11-16-25/h9-11,15-16,26H,5-8,12-14,17-23H2,1-4H3.

What are the key properties of [2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate?

[2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate has a molecular weight of 711.61 g/mol, XLogP of 8.03, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate is sourced from PubChem (CID 130438630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).