2-benzyl-5-bromo-4-oxopentanoic acid

C12H13BrO3 — CID 24774575

IUPAC2-benzyl-5-bromo-4-oxopentanoic acid
SMILESO=C(CBr)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H13BrO3/c13-8-11(14)7-10(12(15)16)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)
InChIKeyRHPUFCREMWHRIP-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.28
Rot. Bonds6

About 2-benzyl-5-bromo-4-oxopentanoic acid

2-benzyl-5-bromo-4-oxopentanoic acid (PubChem CID 24774575) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 2-benzyl-5-bromo-4-oxopentanoic acid.

Molecular Properties

Compound Name2-benzyl-5-bromo-4-oxopentanoic acid
PubChem CID24774575
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name2-benzyl-5-bromo-4-oxopentanoic acid
SMILESO=C(CBr)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H13BrO3/c13-8-11(14)7-10(12(15)16)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)
InChIKeyRHPUFCREMWHRIP-UHFFFAOYSA-N
XLogP2.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.28
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-benzyl-5-bromo-4-oxopentanoic acid?
The IUPAC name of 2-benzyl-5-bromo-4-oxopentanoic acid (CID 24774575) is 2-benzyl-5-bromo-4-oxopentanoic acid.
What is the SMILES notation for 2-benzyl-5-bromo-4-oxopentanoic acid?
The canonical SMILES for 2-benzyl-5-bromo-4-oxopentanoic acid is O=C(CBr)CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-5-bromo-4-oxopentanoic acid?
The InChIKey is RHPUFCREMWHRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c13-8-11(14)7-10(12(15)16)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16).
What are the key properties of 2-benzyl-5-bromo-4-oxopentanoic acid?
2-benzyl-5-bromo-4-oxopentanoic acid has a molecular weight of 285.14 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-bromo-4-oxopentanoic acid is sourced from PubChem (CID 24774575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).