4-(2-bromo-2-methylpropanoyl)oxy-3-[(2-bromo-2-methylpropanoyl)oxymethyl]butanoic acid

C13H20Br2O6 — CID 87324997

IUPAC4-(2-bromo-2-methylpropanoyl)oxy-3-[(2-bromo-2-methylpropanoyl)oxymethyl]butanoic acid
SMILESCC(C)(Br)C(=O)OCC(COC(=O)C(C)(C)Br)CC(=O)O
InChIInChI=1S/C13H20Br2O6/c1-12(2,14)10(18)20-6-8(5-9(16)17)7-21-11(19)13(3,4)15/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyJUYVEVKFLWYPGY-UHFFFAOYSA-N
MW432.11 g/mol
LogP2.51
Rot. Bonds8

About 4-(2-bromo-2-methylpropanoyl)oxy-3-[(2-bromo-2-methylpropanoyl)oxymethyl]butanoic acid

4-(2-bromo-2-methylpropanoyl)oxy-3-[(2-bromo-2-methylpropanoyl)oxymethyl]butanoic acid (PubChem CID 87324997) has the molecular formula C13H20Br2O6 and a molecular weight of 432.11 g/mol. Its IUPAC name is 4-(2-bromo-2-methylpropanoyl)oxy-3-[(2-bromo-2-methylpropanoyl)oxymethyl]butanoic acid.

Molecular Properties

Compound Name4-(2-bromo-2-methylpropanoyl)oxy-3-[(2-bromo-2-methylpropanoyl)oxymethyl]butanoic acid
PubChem CID87324997
Molecular FormulaC13H20Br2O6
Molecular Weight432.11 g/mol
Exact Mass429.96
IUPAC Name4-(2-bromo-2-methylpropanoyl)oxy-3-[(2-bromo-2-methylpropanoyl)oxymethyl]butanoic acid
SMILESCC(C)(Br)C(=O)OCC(COC(=O)C(C)(C)Br)CC(=O)O
InChIInChI=1S/C13H20Br2O6/c1-12(2,14)10(18)20-6-8(5-9(16)17)7-21-11(19)13(3,4)15/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyJUYVEVKFLWYPGY-UHFFFAOYSA-N
XLogP2.51
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.11
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-2-methylpropanoyl)oxy-3-[(2-bromo-2-methylpropanoyl)oxymethyl]butanoic acid?
The IUPAC name of 4-(2-bromo-2-methylpropanoyl)oxy-3-[(2-bromo-2-methylpropanoyl)oxymethyl]butanoic acid (CID 87324997) is 4-(2-bromo-2-methylpropanoyl)oxy-3-[(2-bromo-2-methylpropanoyl)oxymethyl]butanoic acid.
What is the SMILES notation for 4-(2-bromo-2-methylpropanoyl)oxy-3-[(2-bromo-2-methylpropanoyl)oxymethyl]butanoic acid?
The canonical SMILES for 4-(2-bromo-2-methylpropanoyl)oxy-3-[(2-bromo-2-methylpropanoyl)oxymethyl]butanoic acid is CC(C)(Br)C(=O)OCC(COC(=O)C(C)(C)Br)CC(=O)O.
What is the InChIKey of 4-(2-bromo-2-methylpropanoyl)oxy-3-[(2-bromo-2-methylpropanoyl)oxymethyl]butanoic acid?
The InChIKey is JUYVEVKFLWYPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Br2O6/c1-12(2,14)10(18)20-6-8(5-9(16)17)7-21-11(19)13(3,4)15/h8H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 4-(2-bromo-2-methylpropanoyl)oxy-3-[(2-bromo-2-methylpropanoyl)oxymethyl]butanoic acid?
4-(2-bromo-2-methylpropanoyl)oxy-3-[(2-bromo-2-methylpropanoyl)oxymethyl]butanoic acid has a molecular weight of 432.11 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-2-methylpropanoyl)oxy-3-[(2-bromo-2-methylpropanoyl)oxymethyl]butanoic acid is sourced from PubChem (CID 87324997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).