methyl 2-phenoxyethaneperoxoate

C9H10O4 — CID 57363881

IUPACmethyl 2-phenoxyethaneperoxoate
SMILESCOOC(=O)COc1ccccc1
InChIInChI=1S/C9H10O4/c1-11-13-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyIBDTXLDHXKLGCX-UHFFFAOYSA-N
MW182.18 g/mol
LogP1.17
Rot. Bonds4

About methyl 2-phenoxyethaneperoxoate

methyl 2-phenoxyethaneperoxoate (PubChem CID 57363881) has the molecular formula C9H10O4 and a molecular weight of 182.18 g/mol. Its IUPAC name is methyl 2-phenoxyethaneperoxoate.

Molecular Properties

Compound Namemethyl 2-phenoxyethaneperoxoate
PubChem CID57363881
Molecular FormulaC9H10O4
Molecular Weight182.18 g/mol
Exact Mass182.06
IUPAC Namemethyl 2-phenoxyethaneperoxoate
SMILESCOOC(=O)COc1ccccc1
InChIInChI=1S/C9H10O4/c1-11-13-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyIBDTXLDHXKLGCX-UHFFFAOYSA-N
XLogP1.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylbutan-2-yl 2-phenoxyethaneperoxoate
CID 25263513
propan-2-yl 2-phenoxyacetate
CID 11367560
dimethoxyphosphoryl 2-phenoxyacetate
CID 151330688
chloromethane;2-phenoxyacetic acid
CID 157255542
(2-phenoxyacetyl) butanoate
CID 91385395
2-phenoxyacetic acid;titanium
CID 174896747
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
bis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid)
CID 174488693
(2,6-dimethylphenyl) 2-phenoxyacetate
CID 678664
[2-(methylamino)-2-oxoethyl] 2-phenoxyacetate
CID 7980270
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
2-oxo-3-phenoxypropanoic acid
CID 18994126

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenoxyethaneperoxoate?
The IUPAC name of methyl 2-phenoxyethaneperoxoate (CID 57363881) is methyl 2-phenoxyethaneperoxoate.
What is the SMILES notation for methyl 2-phenoxyethaneperoxoate?
The canonical SMILES for methyl 2-phenoxyethaneperoxoate is COOC(=O)COc1ccccc1.
What is the InChIKey of methyl 2-phenoxyethaneperoxoate?
The InChIKey is IBDTXLDHXKLGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-11-13-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of methyl 2-phenoxyethaneperoxoate?
methyl 2-phenoxyethaneperoxoate has a molecular weight of 182.18 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenoxyethaneperoxoate is sourced from PubChem (CID 57363881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).