2-[3-bromo-2-(bromomethyl)propoxy]propanoic acid

C7H12Br2O3 — CID 58644977

IUPAC2-[3-bromo-2-(bromomethyl)propoxy]propanoic acid
SMILESCC(OCC(CBr)CBr)C(=O)O
InChIInChI=1S/C7H12Br2O3/c1-5(7(10)11)12-4-6(2-8)3-9/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyQYXBBYKKJQLONA-UHFFFAOYSA-N
MW303.98 g/mol
LogP1.88
Rot. Bonds6

About 2-[3-bromo-2-(bromomethyl)propoxy]propanoic acid

2-[3-bromo-2-(bromomethyl)propoxy]propanoic acid (PubChem CID 58644977) has the molecular formula C7H12Br2O3 and a molecular weight of 303.98 g/mol. Its IUPAC name is 2-[3-bromo-2-(bromomethyl)propoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-bromo-2-(bromomethyl)propoxy]propanoic acid
PubChem CID58644977
Molecular FormulaC7H12Br2O3
Molecular Weight303.98 g/mol
Exact Mass301.92
IUPAC Name2-[3-bromo-2-(bromomethyl)propoxy]propanoic acid
SMILESCC(OCC(CBr)CBr)C(=O)O
InChIInChI=1S/C7H12Br2O3/c1-5(7(10)11)12-4-6(2-8)3-9/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyQYXBBYKKJQLONA-UHFFFAOYSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.98
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[3-bromo-2-(bromomethyl)propoxy]propanoic acid?
The IUPAC name of 2-[3-bromo-2-(bromomethyl)propoxy]propanoic acid (CID 58644977) is 2-[3-bromo-2-(bromomethyl)propoxy]propanoic acid.
What is the SMILES notation for 2-[3-bromo-2-(bromomethyl)propoxy]propanoic acid?
The canonical SMILES for 2-[3-bromo-2-(bromomethyl)propoxy]propanoic acid is CC(OCC(CBr)CBr)C(=O)O.
What is the InChIKey of 2-[3-bromo-2-(bromomethyl)propoxy]propanoic acid?
The InChIKey is QYXBBYKKJQLONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Br2O3/c1-5(7(10)11)12-4-6(2-8)3-9/h5-6H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-[3-bromo-2-(bromomethyl)propoxy]propanoic acid?
2-[3-bromo-2-(bromomethyl)propoxy]propanoic acid has a molecular weight of 303.98 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(bromomethyl)propoxy]propanoic acid is sourced from PubChem (CID 58644977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).