2-(phenoxymethyl)-2-phenylperoxybutanedioic acid

C17H16O7 — CID 88813717

IUPAC2-(phenoxymethyl)-2-phenylperoxybutanedioic acid
SMILESO=C(O)CC(COc1ccccc1)(OOc1ccccc1)C(=O)O
InChIInChI=1S/C17H16O7/c18-15(19)11-17(16(20)21,12-22-13-7-3-1-4-8-13)24-23-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)(H,20,21)
InChIKeyAIOOJGGCKONQNY-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.37
Rot. Bonds9

About 2-(phenoxymethyl)-2-phenylperoxybutanedioic acid

2-(phenoxymethyl)-2-phenylperoxybutanedioic acid (PubChem CID 88813717) has the molecular formula C17H16O7 and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-(phenoxymethyl)-2-phenylperoxybutanedioic acid.

Molecular Properties

Compound Name2-(phenoxymethyl)-2-phenylperoxybutanedioic acid
PubChem CID88813717
Molecular FormulaC17H16O7
Molecular Weight332.31 g/mol
Exact Mass332.09
IUPAC Name2-(phenoxymethyl)-2-phenylperoxybutanedioic acid
SMILESO=C(O)CC(COc1ccccc1)(OOc1ccccc1)C(=O)O
InChIInChI=1S/C17H16O7/c18-15(19)11-17(16(20)21,12-22-13-7-3-1-4-8-13)24-23-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)(H,20,21)
InChIKeyAIOOJGGCKONQNY-UHFFFAOYSA-N
XLogP2.37
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3,3-difluoro-4-phenoxybutanoic acid
CID 105469449
2-methyl-3-phenoxy-2-phenylpropanoic acid
CID 174875676
2-amino-3-phenoxy-2-phosphorosopropanoic acid
CID 175465568
chloromethane;2-phenoxyacetic acid
CID 157255542
2,2-dimethyl-3-phenoxypropanoyl chloride
CID 82040727
2-phenoxyacetic acid;titanium
CID 174896747
2-phenoxy-2-(phenoxymethyl)propanedioyl dichloride
CID 139838807
1,1-difluoro-2-phenoxyethanesulfinic acid
CID 91070977
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
2-cyclopropyl-2-(cyclopropylamino)-3-phenoxypropanoic acid
CID 63919605
ethyl 2-chloro-2-methyl-3-phenoxypropanoate
CID 23615645
2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid
CID 79623125

Frequently Asked Questions

What is the IUPAC name of 2-(phenoxymethyl)-2-phenylperoxybutanedioic acid?
The IUPAC name of 2-(phenoxymethyl)-2-phenylperoxybutanedioic acid (CID 88813717) is 2-(phenoxymethyl)-2-phenylperoxybutanedioic acid.
What is the SMILES notation for 2-(phenoxymethyl)-2-phenylperoxybutanedioic acid?
The canonical SMILES for 2-(phenoxymethyl)-2-phenylperoxybutanedioic acid is O=C(O)CC(COc1ccccc1)(OOc1ccccc1)C(=O)O.
What is the InChIKey of 2-(phenoxymethyl)-2-phenylperoxybutanedioic acid?
The InChIKey is AIOOJGGCKONQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O7/c18-15(19)11-17(16(20)21,12-22-13-7-3-1-4-8-13)24-23-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)(H,20,21).
What are the key properties of 2-(phenoxymethyl)-2-phenylperoxybutanedioic acid?
2-(phenoxymethyl)-2-phenylperoxybutanedioic acid has a molecular weight of 332.31 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenoxymethyl)-2-phenylperoxybutanedioic acid is sourced from PubChem (CID 88813717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).