[2,2-bis[(2-bromo-2-methylpropanoyl)oxy]-3-[2,2,3-tris[(2-bromo-2-methylpropanoyl)oxy]propoxy]propyl] 2-bromo-2-methylpropanoate

C30H44Br6O13 — CID 132555068

About [2,2-bis[(2-bromo-2-methylpropanoyl)oxy]-3-[2,2,3-tris[(2-bromo-2-methylpropanoyl)oxy]propoxy]propyl] 2-bromo-2-methylpropanoate

[2,2-bis[(2-bromo-2-methylpropanoyl)oxy]-3-[2,2,3-tris[(2-bromo-2-methylpropanoyl)oxy]propoxy]propyl] 2-bromo-2-methylpropanoate (PubChem CID 132555068) has the molecular formula C30H44Br6O13 and a molecular weight of 1092.09 g/mol. Its IUPAC name is [2,2-bis[(2-bromo-2-methylpropanoyl)oxy]-3-[2,2,3-tris[(2-bromo-2-methylpropanoyl)oxy]propoxy]propyl] 2-bromo-2-methylpropanoate.

Molecular Properties

• Compound Name: [2,2-bis[(2-bromo-2-methylpropanoyl)oxy]-3-[2,2,3-tris[(2-bromo-2-methylpropanoyl)oxy]propoxy]propyl] 2-bromo-2-methylpropanoate
• PubChem CID: 132555068
• Molecular Formula: C30H44Br6O13
• Molecular Weight: 1092.09 g/mol
• Exact Mass: 1085.79
• IUPAC Name: [2,2-bis[(2-bromo-2-methylpropanoyl)oxy]-3-[2,2,3-tris[(2-bromo-2-methylpropanoyl)oxy]propoxy]propyl] 2-bromo-2-methylpropanoate
• SMILES: CC(C)(Br)C(=O)OCC(COCC(COC(=O)C(C)(C)Br)(OC(=O)C(C)(C)Br)OC(=O)C(C)(C)Br)(OC(=O)C(C)(C)Br)OC(=O)C(C)(C)Br
• InChI: InChI=1S/C30H44Br6O13/c1-23(2,31)17(37)44-15-29(46-19(39)25(5,6)33,47-20(40)26(7,8)34)13-43-14-30(48-21(41)27(9,10)35,49-22(42)28(11,12)36)16-45-18(38)24(3,4)32/h13-16H2,1-12H3
• InChIKey: MMENQQXCNWYAAJ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 167.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.09
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2-bis[(2-bromo-2-methylpropanoyl)oxy]-3-[2,2,3-tris[(2-bromo-2-methylpropanoyl)oxy]propoxy]propyl] 2-bromo-2-methylpropanoate?

The IUPAC name of [2,2-bis[(2-bromo-2-methylpropanoyl)oxy]-3-[2,2,3-tris[(2-bromo-2-methylpropanoyl)oxy]propoxy]propyl] 2-bromo-2-methylpropanoate (CID 132555068) is [2,2-bis[(2-bromo-2-methylpropanoyl)oxy]-3-[2,2,3-tris[(2-bromo-2-methylpropanoyl)oxy]propoxy]propyl] 2-bromo-2-methylpropanoate.

What is the SMILES notation for [2,2-bis[(2-bromo-2-methylpropanoyl)oxy]-3-[2,2,3-tris[(2-bromo-2-methylpropanoyl)oxy]propoxy]propyl] 2-bromo-2-methylpropanoate?

The canonical SMILES for [2,2-bis[(2-bromo-2-methylpropanoyl)oxy]-3-[2,2,3-tris[(2-bromo-2-methylpropanoyl)oxy]propoxy]propyl] 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCC(COCC(COC(=O)C(C)(C)Br)(OC(=O)C(C)(C)Br)OC(=O)C(C)(C)Br)(OC(=O)C(C)(C)Br)OC(=O)C(C)(C)Br.

What is the InChIKey of [2,2-bis[(2-bromo-2-methylpropanoyl)oxy]-3-[2,2,3-tris[(2-bromo-2-methylpropanoyl)oxy]propoxy]propyl] 2-bromo-2-methylpropanoate?

The InChIKey is MMENQQXCNWYAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44Br6O13/c1-23(2,31)17(37)44-15-29(46-19(39)25(5,6)33,47-20(40)26(7,8)34)13-43-14-30(48-21(41)27(9,10)35,49-22(42)28(11,12)36)16-45-18(38)24(3,4)32/h13-16H2,1-12H3.

What are the key properties of [2,2-bis[(2-bromo-2-methylpropanoyl)oxy]-3-[2,2,3-tris[(2-bromo-2-methylpropanoyl)oxy]propoxy]propyl] 2-bromo-2-methylpropanoate?

[2,2-bis[(2-bromo-2-methylpropanoyl)oxy]-3-[2,2,3-tris[(2-bromo-2-methylpropanoyl)oxy]propoxy]propyl] 2-bromo-2-methylpropanoate has a molecular weight of 1092.09 g/mol, XLogP of 6.70, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-bis[(2-bromo-2-methylpropanoyl)oxy]-3-[2,2,3-tris[(2-bromo-2-methylpropanoyl)oxy]propoxy]propyl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 132555068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).