[2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(7,7,7-trifluoroheptoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate

C30H42BrF3O9 — CID 130438628

About [2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(7,7,7-trifluoroheptoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate

[2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(7,7,7-trifluoroheptoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate (PubChem CID 130438628) has the molecular formula C30H42BrF3O9 and a molecular weight of 683.56 g/mol. Its IUPAC name is [2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(7,7,7-trifluoroheptoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate.

Molecular Properties

• Compound Name: [2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(7,7,7-trifluoroheptoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate
• PubChem CID: 130438628
• Molecular Formula: C30H42BrF3O9
• Molecular Weight: 683.56 g/mol
• Exact Mass: 682.20
• IUPAC Name: [2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(7,7,7-trifluoroheptoxy)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)OCCCCCCC(F)(F)F
• InChI: InChI=1S/C30H42BrF3O9/c1-22(35)39-17-12-18-41-27(38)43-21-29(4,26(37)40-16-11-6-5-10-15-30(32,33)34)20-42-25(36)28(2,3)19-24(31)23-13-8-7-9-14-23/h7-9,13-14,24H,5-6,10-12,15-21H2,1-4H3
• InChIKey: DKEVNTOLENRNMF-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.56
LogP ≤ 5	7.25
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-(7,7,7-trifluoroheptoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate?

The IUPAC name of [2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(7,7,7-trifluoroheptoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate (CID 130438628) is [2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(7,7,7-trifluoroheptoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate.

What is the SMILES notation for [2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(7,7,7-trifluoroheptoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate?

The canonical SMILES for [2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(7,7,7-trifluoroheptoxy)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)OCCCCCCC(F)(F)F.

What is the InChIKey of [2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(7,7,7-trifluoroheptoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate?

The InChIKey is DKEVNTOLENRNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42BrF3O9/c1-22(35)39-17-12-18-41-27(38)43-21-29(4,26(37)40-16-11-6-5-10-15-30(32,33)34)20-42-25(36)28(2,3)19-24(31)23-13-8-7-9-14-23/h7-9,13-14,24H,5-6,10-12,15-21H2,1-4H3.

What are the key properties of [2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(7,7,7-trifluoroheptoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate?

[2-(3-acetyloxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-(7,7,7-trifluoroheptoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate has a molecular weight of 683.56 g/mol, XLogP of 7.25, 19 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-(7,7,7-trifluoroheptoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate is sourced from PubChem (CID 130438628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).