2-oxo-2-phenylmethoxyethaneperoxoic acid

C9H8O5 — CID 88728266

IUPAC2-oxo-2-phenylmethoxyethaneperoxoic acid
SMILESO=C(OO)C(=O)OCc1ccccc1
InChIInChI=1S/C9H8O5/c10-8(9(11)14-12)13-6-7-4-2-1-3-5-7/h1-5,12H,6H2
InChIKeyHVHQISCBIPZIFD-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.75
Rot. Bonds2

About 2-oxo-2-phenylmethoxyethaneperoxoic acid

2-oxo-2-phenylmethoxyethaneperoxoic acid (PubChem CID 88728266) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is 2-oxo-2-phenylmethoxyethaneperoxoic acid.

Molecular Properties

Compound Name2-oxo-2-phenylmethoxyethaneperoxoic acid
PubChem CID88728266
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name2-oxo-2-phenylmethoxyethaneperoxoic acid
SMILESO=C(OO)C(=O)OCc1ccccc1
InChIInChI=1S/C9H8O5/c10-8(9(11)14-12)13-6-7-4-2-1-3-5-7/h1-5,12H,6H2
InChIKeyHVHQISCBIPZIFD-UHFFFAOYSA-N
XLogP0.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

benzyl 2-chloro-2-oxoacetate
CID 11019858
1-O-benzyl 2-O-nitro oxalate
CID 174376297
1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate
CID 68795649
CID 174906307
CID 174906307
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 3-diazo-2-oxopropanoate
CID 75236887
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl carbamate;heptahydrochloride
CID 141351835
benzyl carbonochloridate
CID 10387
benzyl acetate
CID 8785
1-O-benzyl 2-O-(fluoren-9-ylideneamino) oxalate
CID 10498532
benzyl 2-chloro-2-hydroxyiminoacetate
CID 6823766

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-phenylmethoxyethaneperoxoic acid?
The IUPAC name of 2-oxo-2-phenylmethoxyethaneperoxoic acid (CID 88728266) is 2-oxo-2-phenylmethoxyethaneperoxoic acid.
What is the SMILES notation for 2-oxo-2-phenylmethoxyethaneperoxoic acid?
The canonical SMILES for 2-oxo-2-phenylmethoxyethaneperoxoic acid is O=C(OO)C(=O)OCc1ccccc1.
What is the InChIKey of 2-oxo-2-phenylmethoxyethaneperoxoic acid?
The InChIKey is HVHQISCBIPZIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c10-8(9(11)14-12)13-6-7-4-2-1-3-5-7/h1-5,12H,6H2.
What are the key properties of 2-oxo-2-phenylmethoxyethaneperoxoic acid?
2-oxo-2-phenylmethoxyethaneperoxoic acid has a molecular weight of 196.16 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-phenylmethoxyethaneperoxoic acid is sourced from PubChem (CID 88728266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).