2-bromo-3-oxooct-6-enoic acid

C8H11BrO3 — CID 174364933

IUPAC2-bromo-3-oxooct-6-enoic acid
SMILESCC=CCCC(=O)C(Br)C(=O)O
InChIInChI=1S/C8H11BrO3/c1-2-3-4-5-6(10)7(9)8(11)12/h2-3,7H,4-5H2,1H3,(H,11,12)
InChIKeyQZWUGMLBJRMIBE-UHFFFAOYSA-N
MW235.08 g/mol
LogP1.76
Rot. Bonds5

About 2-bromo-3-oxooct-6-enoic acid

2-bromo-3-oxooct-6-enoic acid (PubChem CID 174364933) has the molecular formula C8H11BrO3 and a molecular weight of 235.08 g/mol. Its IUPAC name is 2-bromo-3-oxooct-6-enoic acid.

Molecular Properties

Compound Name2-bromo-3-oxooct-6-enoic acid
PubChem CID174364933
Molecular FormulaC8H11BrO3
Molecular Weight235.08 g/mol
Exact Mass233.99
IUPAC Name2-bromo-3-oxooct-6-enoic acid
SMILESCC=CCCC(=O)C(Br)C(=O)O
InChIInChI=1S/C8H11BrO3/c1-2-3-4-5-6(10)7(9)8(11)12/h2-3,7H,4-5H2,1H3,(H,11,12)
InChIKeyQZWUGMLBJRMIBE-UHFFFAOYSA-N
XLogP1.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-oxooct-6-enoic acid?
The IUPAC name of 2-bromo-3-oxooct-6-enoic acid (CID 174364933) is 2-bromo-3-oxooct-6-enoic acid.
What is the SMILES notation for 2-bromo-3-oxooct-6-enoic acid?
The canonical SMILES for 2-bromo-3-oxooct-6-enoic acid is CC=CCCC(=O)C(Br)C(=O)O.
What is the InChIKey of 2-bromo-3-oxooct-6-enoic acid?
The InChIKey is QZWUGMLBJRMIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO3/c1-2-3-4-5-6(10)7(9)8(11)12/h2-3,7H,4-5H2,1H3,(H,11,12).
What are the key properties of 2-bromo-3-oxooct-6-enoic acid?
2-bromo-3-oxooct-6-enoic acid has a molecular weight of 235.08 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-oxooct-6-enoic acid is sourced from PubChem (CID 174364933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).