2-bromo-5-oxo-5-phenylmethoxypentanoic acid

C12H13BrO4 — CID 21197492

IUPAC2-bromo-5-oxo-5-phenylmethoxypentanoic acid
SMILESO=C(CCC(Br)C(=O)O)OCc1ccccc1
InChIInChI=1S/C12H13BrO4/c13-10(12(15)16)6-7-11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)
InChIKeyIHFVLLMHOWMWGA-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.36
Rot. Bonds6

About 2-bromo-5-oxo-5-phenylmethoxypentanoic acid

2-bromo-5-oxo-5-phenylmethoxypentanoic acid (PubChem CID 21197492) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-bromo-5-oxo-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name2-bromo-5-oxo-5-phenylmethoxypentanoic acid
PubChem CID21197492
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name2-bromo-5-oxo-5-phenylmethoxypentanoic acid
SMILESO=C(CCC(Br)C(=O)O)OCc1ccccc1
InChIInChI=1S/C12H13BrO4/c13-10(12(15)16)6-7-11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)
InChIKeyIHFVLLMHOWMWGA-UHFFFAOYSA-N
XLogP2.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromo-5-oxo-5-phenylmethoxypentanoic acid?
The IUPAC name of 2-bromo-5-oxo-5-phenylmethoxypentanoic acid (CID 21197492) is 2-bromo-5-oxo-5-phenylmethoxypentanoic acid.
What is the SMILES notation for 2-bromo-5-oxo-5-phenylmethoxypentanoic acid?
The canonical SMILES for 2-bromo-5-oxo-5-phenylmethoxypentanoic acid is O=C(CCC(Br)C(=O)O)OCc1ccccc1.
What is the InChIKey of 2-bromo-5-oxo-5-phenylmethoxypentanoic acid?
The InChIKey is IHFVLLMHOWMWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c13-10(12(15)16)6-7-11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16).
What are the key properties of 2-bromo-5-oxo-5-phenylmethoxypentanoic acid?
2-bromo-5-oxo-5-phenylmethoxypentanoic acid has a molecular weight of 301.14 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-oxo-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 21197492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).