methoxymethyl 2-phenylpropaneperoxoate

C11H14O4 — CID 87704829

IUPACmethoxymethyl 2-phenylpropaneperoxoate
SMILESCOCOOC(=O)C(C)c1ccccc1
InChIInChI=1S/C11H14O4/c1-9(10-6-4-3-5-7-10)11(12)15-14-8-13-2/h3-7,9H,8H2,1-2H3
InChIKeyGIHKDUWMOGZQOI-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.87
Rot. Bonds5

About methoxymethyl 2-phenylpropaneperoxoate

methoxymethyl 2-phenylpropaneperoxoate (PubChem CID 87704829) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methoxymethyl 2-phenylpropaneperoxoate.

Molecular Properties

Compound Namemethoxymethyl 2-phenylpropaneperoxoate
PubChem CID87704829
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethoxymethyl 2-phenylpropaneperoxoate
SMILESCOCOOC(=O)C(C)c1ccccc1
InChIInChI=1S/C11H14O4/c1-9(10-6-4-3-5-7-10)11(12)15-14-8-13-2/h3-7,9H,8H2,1-2H3
InChIKeyGIHKDUWMOGZQOI-UHFFFAOYSA-N
XLogP1.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-phenylpropanoate
CID 7204861
propyl (2R)-2-phenylpropanoate
CID 14926551
1-phenylpropyl 2-phenylpropanoate
CID 174489936
methyl 2-phenylpropanoate;sulfuryl dichloride
CID 174591515
(2R)-N-methoxy-2-phenylpropanamide
CID 131067254
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
ethenyl 2-phenylpropanoate
CID 11116578
pentyl (2S)-2-phenylpropanoate
CID 70845237
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635
1,1-dimethoxy-3-phenylbutan-2-one
CID 141011761
2-cyanoethyl 2-phenylpropanoate
CID 172839466
methane;(2R)-2-phenylpropanoic acid
CID 162174165

Frequently Asked Questions

What is the IUPAC name of methoxymethyl 2-phenylpropaneperoxoate?
The IUPAC name of methoxymethyl 2-phenylpropaneperoxoate (CID 87704829) is methoxymethyl 2-phenylpropaneperoxoate.
What is the SMILES notation for methoxymethyl 2-phenylpropaneperoxoate?
The canonical SMILES for methoxymethyl 2-phenylpropaneperoxoate is COCOOC(=O)C(C)c1ccccc1.
What is the InChIKey of methoxymethyl 2-phenylpropaneperoxoate?
The InChIKey is GIHKDUWMOGZQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-9(10-6-4-3-5-7-10)11(12)15-14-8-13-2/h3-7,9H,8H2,1-2H3.
What are the key properties of methoxymethyl 2-phenylpropaneperoxoate?
methoxymethyl 2-phenylpropaneperoxoate has a molecular weight of 210.23 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 2-phenylpropaneperoxoate is sourced from PubChem (CID 87704829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).