2-bromo-4-methyl-5-oxopent-4-enoic acid

C6H7BrO3 — CID 175317353

IUPAC2-bromo-4-methyl-5-oxopent-4-enoic acid
SMILESCC(=C=O)CC(Br)C(=O)O
InChIInChI=1S/C6H7BrO3/c1-4(3-8)2-5(7)6(9)10/h5H,2H2,1H3,(H,9,10)
InChIKeyFWQWVCIRSUKZSU-UHFFFAOYSA-N
MW207.02 g/mol
LogP1.00
Rot. Bonds3

About 2-bromo-4-methyl-5-oxopent-4-enoic acid

2-bromo-4-methyl-5-oxopent-4-enoic acid (PubChem CID 175317353) has the molecular formula C6H7BrO3 and a molecular weight of 207.02 g/mol. Its IUPAC name is 2-bromo-4-methyl-5-oxopent-4-enoic acid.

Molecular Properties

Compound Name2-bromo-4-methyl-5-oxopent-4-enoic acid
PubChem CID175317353
Molecular FormulaC6H7BrO3
Molecular Weight207.02 g/mol
Exact Mass205.96
IUPAC Name2-bromo-4-methyl-5-oxopent-4-enoic acid
SMILESCC(=C=O)CC(Br)C(=O)O
InChIInChI=1S/C6H7BrO3/c1-4(3-8)2-5(7)6(9)10/h5H,2H2,1H3,(H,9,10)
InChIKeyFWQWVCIRSUKZSU-UHFFFAOYSA-N
XLogP1.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.02
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-5-oxopent-4-enoic acid?
The IUPAC name of 2-bromo-4-methyl-5-oxopent-4-enoic acid (CID 175317353) is 2-bromo-4-methyl-5-oxopent-4-enoic acid.
What is the SMILES notation for 2-bromo-4-methyl-5-oxopent-4-enoic acid?
The canonical SMILES for 2-bromo-4-methyl-5-oxopent-4-enoic acid is CC(=C=O)CC(Br)C(=O)O.
What is the InChIKey of 2-bromo-4-methyl-5-oxopent-4-enoic acid?
The InChIKey is FWQWVCIRSUKZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrO3/c1-4(3-8)2-5(7)6(9)10/h5H,2H2,1H3,(H,9,10).
What are the key properties of 2-bromo-4-methyl-5-oxopent-4-enoic acid?
2-bromo-4-methyl-5-oxopent-4-enoic acid has a molecular weight of 207.02 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-5-oxopent-4-enoic acid is sourced from PubChem (CID 175317353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).