2-bromo-4-oxohexanoic acid

C6H9BrO3 — CID 150980972

IUPAC2-bromo-4-oxohexanoic acid
SMILESCCC(=O)CC(Br)C(=O)O
InChIInChI=1S/C6H9BrO3/c1-2-4(8)3-5(7)6(9)10/h5H,2-3H2,1H3,(H,9,10)
InChIKeyLQBYXGYVINJHHX-UHFFFAOYSA-N
MW209.04 g/mol
LogP1.20
Rot. Bonds4

About 2-bromo-4-oxohexanoic acid

2-bromo-4-oxohexanoic acid (PubChem CID 150980972) has the molecular formula C6H9BrO3 and a molecular weight of 209.04 g/mol. Its IUPAC name is 2-bromo-4-oxohexanoic acid.

Molecular Properties

Compound Name2-bromo-4-oxohexanoic acid
PubChem CID150980972
Molecular FormulaC6H9BrO3
Molecular Weight209.04 g/mol
Exact Mass207.97
IUPAC Name2-bromo-4-oxohexanoic acid
SMILESCCC(=O)CC(Br)C(=O)O
InChIInChI=1S/C6H9BrO3/c1-2-4(8)3-5(7)6(9)10/h5H,2-3H2,1H3,(H,9,10)
InChIKeyLQBYXGYVINJHHX-UHFFFAOYSA-N
XLogP1.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.04
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-bromobutanedioic acid
CID 6995506
2-bromobutanoic acid;hydrochloride
CID 87779370
2-ethyl-4-oxohexanoic acid
CID 71436970
azane;2-bromobutanoic acid;hydrochloride
CID 174726055
2-(hydroxymethyl)-4-oxohexanoic acid
CID 86044458
(2S)-2-bromo-4-methoxy-4-oxobutanoic acid
CID 10656109
hydrogen peroxide;pentan-3-one
CID 18361632
5-methylnonane-3,7-dione
CID 58421184
2-bromo-4-methyl-5-oxopent-4-enoic acid
CID 175317353
2-bromoacetic acid;2-bromobutanoic acid
CID 161356058
(2S)-2-bromo-3-fluoropropanoic acid
CID 38988783
2-bromohexanoic acid;ethane
CID 88646283

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-oxohexanoic acid?
The IUPAC name of 2-bromo-4-oxohexanoic acid (CID 150980972) is 2-bromo-4-oxohexanoic acid.
What is the SMILES notation for 2-bromo-4-oxohexanoic acid?
The canonical SMILES for 2-bromo-4-oxohexanoic acid is CCC(=O)CC(Br)C(=O)O.
What is the InChIKey of 2-bromo-4-oxohexanoic acid?
The InChIKey is LQBYXGYVINJHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO3/c1-2-4(8)3-5(7)6(9)10/h5H,2-3H2,1H3,(H,9,10).
What are the key properties of 2-bromo-4-oxohexanoic acid?
2-bromo-4-oxohexanoic acid has a molecular weight of 209.04 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-oxohexanoic acid is sourced from PubChem (CID 150980972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).