4-bromo-4-methyl-6-oxohexanoic acid

C7H11BrO3 — CID 175480770

IUPAC4-bromo-4-methyl-6-oxohexanoic acid
SMILESCC(Br)(CC=O)CCC(=O)O
InChIInChI=1S/C7H11BrO3/c1-7(8,4-5-9)3-2-6(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyIFYRDNOPIVZTCN-UHFFFAOYSA-N
MW223.07 g/mol
LogP1.59
Rot. Bonds5

About 4-bromo-4-methyl-6-oxohexanoic acid

4-bromo-4-methyl-6-oxohexanoic acid (PubChem CID 175480770) has the molecular formula C7H11BrO3 and a molecular weight of 223.07 g/mol. Its IUPAC name is 4-bromo-4-methyl-6-oxohexanoic acid.

Molecular Properties

Compound Name4-bromo-4-methyl-6-oxohexanoic acid
PubChem CID175480770
Molecular FormulaC7H11BrO3
Molecular Weight223.07 g/mol
Exact Mass221.99
IUPAC Name4-bromo-4-methyl-6-oxohexanoic acid
SMILESCC(Br)(CC=O)CCC(=O)O
InChIInChI=1S/C7H11BrO3/c1-7(8,4-5-9)3-2-6(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyIFYRDNOPIVZTCN-UHFFFAOYSA-N
XLogP1.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-4-methyl-6-oxohexanoic acid?
The IUPAC name of 4-bromo-4-methyl-6-oxohexanoic acid (CID 175480770) is 4-bromo-4-methyl-6-oxohexanoic acid.
What is the SMILES notation for 4-bromo-4-methyl-6-oxohexanoic acid?
The canonical SMILES for 4-bromo-4-methyl-6-oxohexanoic acid is CC(Br)(CC=O)CCC(=O)O.
What is the InChIKey of 4-bromo-4-methyl-6-oxohexanoic acid?
The InChIKey is IFYRDNOPIVZTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO3/c1-7(8,4-5-9)3-2-6(10)11/h5H,2-4H2,1H3,(H,10,11).
What are the key properties of 4-bromo-4-methyl-6-oxohexanoic acid?
4-bromo-4-methyl-6-oxohexanoic acid has a molecular weight of 223.07 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-methyl-6-oxohexanoic acid is sourced from PubChem (CID 175480770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).