2-(5-formyl-2-hydroperoxyphenoxy)acetic acid

C9H8O6 — CID 87259258

IUPAC2-(5-formyl-2-hydroperoxyphenoxy)acetic acid
SMILESO=Cc1ccc(OO)c(OCC(=O)O)c1
InChIInChI=1S/C9H8O6/c10-4-6-1-2-7(15-13)8(3-6)14-5-9(11)12/h1-4,13H,5H2,(H,11,12)
InChIKeyQIWZPSSUJFXKMQ-UHFFFAOYSA-N
MW212.16 g/mol
LogP0.81
Rot. Bonds5

About 2-(5-formyl-2-hydroperoxyphenoxy)acetic acid

2-(5-formyl-2-hydroperoxyphenoxy)acetic acid (PubChem CID 87259258) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is 2-(5-formyl-2-hydroperoxyphenoxy)acetic acid.

Molecular Properties

Compound Name2-(5-formyl-2-hydroperoxyphenoxy)acetic acid
PubChem CID87259258
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Name2-(5-formyl-2-hydroperoxyphenoxy)acetic acid
SMILESO=Cc1ccc(OO)c(OCC(=O)O)c1
InChIInChI=1S/C9H8O6/c10-4-6-1-2-7(15-13)8(3-6)14-5-9(11)12/h1-4,13H,5H2,(H,11,12)
InChIKeyQIWZPSSUJFXKMQ-UHFFFAOYSA-N
XLogP0.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805
3-(2-ethoxy-4-formylphenoxy)propanoic acid
CID 28701161
2-[5-[(E)-hydroxyiminomethyl]-2-methoxyphenoxy]acetic acid
CID 87800721
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
2-[3-(carboxymethoxy)-5-formylphenoxy]acetic acid
CID 57316447
2-(5-formyl-2-methoxyphenoxy)-N-phenylacetamide
CID 7611771
tert-butyl 2-(5-formyl-2-methoxyphenoxy)acetate
CID 171130082
2-(2-ethoxy-4-formylphenoxy)-N-ethylacetamide
CID 2110936
3-ethoxy-4-(2-methylprop-2-enoxy)benzaldehyde
CID 22343686
2-(2-ethoxy-4-formylphenoxy)-N-phenylacetamide
CID 844203
2-[[2-(2-ethoxy-4-formylphenoxy)acetyl]amino]-N-ethylacetamide
CID 9201164

Frequently Asked Questions

What is the IUPAC name of 2-(5-formyl-2-hydroperoxyphenoxy)acetic acid?
The IUPAC name of 2-(5-formyl-2-hydroperoxyphenoxy)acetic acid (CID 87259258) is 2-(5-formyl-2-hydroperoxyphenoxy)acetic acid.
What is the SMILES notation for 2-(5-formyl-2-hydroperoxyphenoxy)acetic acid?
The canonical SMILES for 2-(5-formyl-2-hydroperoxyphenoxy)acetic acid is O=Cc1ccc(OO)c(OCC(=O)O)c1.
What is the InChIKey of 2-(5-formyl-2-hydroperoxyphenoxy)acetic acid?
The InChIKey is QIWZPSSUJFXKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6/c10-4-6-1-2-7(15-13)8(3-6)14-5-9(11)12/h1-4,13H,5H2,(H,11,12).
What are the key properties of 2-(5-formyl-2-hydroperoxyphenoxy)acetic acid?
2-(5-formyl-2-hydroperoxyphenoxy)acetic acid has a molecular weight of 212.16 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-formyl-2-hydroperoxyphenoxy)acetic acid is sourced from PubChem (CID 87259258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).