[3-(2-bromo-2-methylpropanoyl)oxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate

C15H24Br2O6 — CID 53250451

IUPAC[3-(2-bromo-2-methylpropanoyl)oxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate
SMILESCC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)OCCC=O
InChIInChI=1S/C15H24Br2O6/c1-13(2,16)11(19)21-9-15(5,23-8-6-7-18)10-22-12(20)14(3,4)17/h7H,6,8-10H2,1-5H3
InChIKeyLONMGYQBRPSUEY-UHFFFAOYSA-N
MW460.16 g/mol
LogP2.78
Rot. Bonds10

About [3-(2-bromo-2-methylpropanoyl)oxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate

[3-(2-bromo-2-methylpropanoyl)oxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate (PubChem CID 53250451) has the molecular formula C15H24Br2O6 and a molecular weight of 460.16 g/mol. Its IUPAC name is [3-(2-bromo-2-methylpropanoyl)oxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name[3-(2-bromo-2-methylpropanoyl)oxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate
PubChem CID53250451
Molecular FormulaC15H24Br2O6
Molecular Weight460.16 g/mol
Exact Mass457.99
IUPAC Name[3-(2-bromo-2-methylpropanoyl)oxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate
SMILESCC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)OCCC=O
InChIInChI=1S/C15H24Br2O6/c1-13(2,16)11(19)21-9-15(5,23-8-6-7-18)10-22-12(20)14(3,4)17/h7H,6,8-10H2,1-5H3
InChIKeyLONMGYQBRPSUEY-UHFFFAOYSA-N
XLogP2.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.16
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-bromo-2-methylpropanoyl)oxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate?
The IUPAC name of [3-(2-bromo-2-methylpropanoyl)oxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate (CID 53250451) is [3-(2-bromo-2-methylpropanoyl)oxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate.
What is the SMILES notation for [3-(2-bromo-2-methylpropanoyl)oxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate?
The canonical SMILES for [3-(2-bromo-2-methylpropanoyl)oxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate is CC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)OCCC=O.
What is the InChIKey of [3-(2-bromo-2-methylpropanoyl)oxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate?
The InChIKey is LONMGYQBRPSUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24Br2O6/c1-13(2,16)11(19)21-9-15(5,23-8-6-7-18)10-22-12(20)14(3,4)17/h7H,6,8-10H2,1-5H3.
What are the key properties of [3-(2-bromo-2-methylpropanoyl)oxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate?
[3-(2-bromo-2-methylpropanoyl)oxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate has a molecular weight of 460.16 g/mol, XLogP of 2.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromo-2-methylpropanoyl)oxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 53250451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).