2-oxo-2-propan-2-ylperoxyacetic acid

C5H8O5 — CID 151938347

IUPAC2-oxo-2-propan-2-ylperoxyacetic acid
SMILESCC(C)OOC(=O)C(=O)O
InChIInChI=1S/C5H8O5/c1-3(2)9-10-5(8)4(6)7/h3H,1-2H3,(H,6,7)
InChIKeyTUCVVOQWBCTHTC-UHFFFAOYSA-N
MW148.11 g/mol
LogP-0.05
Rot. Bonds2

About 2-oxo-2-propan-2-ylperoxyacetic acid

2-oxo-2-propan-2-ylperoxyacetic acid (PubChem CID 151938347) has the molecular formula C5H8O5 and a molecular weight of 148.11 g/mol. Its IUPAC name is 2-oxo-2-propan-2-ylperoxyacetic acid.

Molecular Properties

Compound Name2-oxo-2-propan-2-ylperoxyacetic acid
PubChem CID151938347
Molecular FormulaC5H8O5
Molecular Weight148.11 g/mol
Exact Mass148.04
IUPAC Name2-oxo-2-propan-2-ylperoxyacetic acid
SMILESCC(C)OOC(=O)C(=O)O
InChIInChI=1S/C5H8O5/c1-3(2)9-10-5(8)4(6)7/h3H,1-2H3,(H,6,7)
InChIKeyTUCVVOQWBCTHTC-UHFFFAOYSA-N
XLogP-0.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.11
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-propan-2-ylperoxyacetic acid?
The IUPAC name of 2-oxo-2-propan-2-ylperoxyacetic acid (CID 151938347) is 2-oxo-2-propan-2-ylperoxyacetic acid.
What is the SMILES notation for 2-oxo-2-propan-2-ylperoxyacetic acid?
The canonical SMILES for 2-oxo-2-propan-2-ylperoxyacetic acid is CC(C)OOC(=O)C(=O)O.
What is the InChIKey of 2-oxo-2-propan-2-ylperoxyacetic acid?
The InChIKey is TUCVVOQWBCTHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O5/c1-3(2)9-10-5(8)4(6)7/h3H,1-2H3,(H,6,7).
What are the key properties of 2-oxo-2-propan-2-ylperoxyacetic acid?
2-oxo-2-propan-2-ylperoxyacetic acid has a molecular weight of 148.11 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-propan-2-ylperoxyacetic acid is sourced from PubChem (CID 151938347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).