2-acetyloxy-3-hydroperoxybenzoic acid

C9H8O6 — CID 173352180

IUPAC2-acetyloxy-3-hydroperoxybenzoic acid
SMILESCC(=O)Oc1c(OO)cccc1C(=O)O
InChIInChI=1S/C9H8O6/c1-5(10)14-8-6(9(11)12)3-2-4-7(8)15-13/h2-4,13H,1H3,(H,11,12)
InChIKeyUMHBAHQBZRPMCM-UHFFFAOYSA-N
MW212.16 g/mol
LogP1.16
Rot. Bonds3

About 2-acetyloxy-3-hydroperoxybenzoic acid

2-acetyloxy-3-hydroperoxybenzoic acid (PubChem CID 173352180) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is 2-acetyloxy-3-hydroperoxybenzoic acid.

Molecular Properties

Compound Name2-acetyloxy-3-hydroperoxybenzoic acid
PubChem CID173352180
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Name2-acetyloxy-3-hydroperoxybenzoic acid
SMILESCC(=O)Oc1c(OO)cccc1C(=O)O
InChIInChI=1S/C9H8O6/c1-5(10)14-8-6(9(11)12)3-2-4-7(8)15-13/h2-4,13H,1H3,(H,11,12)
InChIKeyUMHBAHQBZRPMCM-UHFFFAOYSA-N
XLogP1.16
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 51.16
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-2-acetyloxybenzoic acid
CID 18432402
aluminum tris(2-acetyloxy-3-carboxyphenolate)
CID 70582813
2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid
CID 101156001
3-acetyloxy-2-methylbenzoic acid
CID 3798557
3-acetyloxy-2-methylbenzoic acid;hydrochloride
CID 172770028
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
2-acetyloxy-3-[(2S)-2,6-diaminohexanoyl]oxybenzoic acid
CID 90789030
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
2-acetyloxy-3-azidobenzoic acid
CID 150400967
2-acetyloxy-3-(1-aminopropyl)benzoic acid
CID 68635427
[2-acetyloxy-3-[1-(2,3-diacetyloxyphenyl)-2-phenylethenyl]phenyl] acetate
CID 54432476

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3-hydroperoxybenzoic acid?
The IUPAC name of 2-acetyloxy-3-hydroperoxybenzoic acid (CID 173352180) is 2-acetyloxy-3-hydroperoxybenzoic acid.
What is the SMILES notation for 2-acetyloxy-3-hydroperoxybenzoic acid?
The canonical SMILES for 2-acetyloxy-3-hydroperoxybenzoic acid is CC(=O)Oc1c(OO)cccc1C(=O)O.
What is the InChIKey of 2-acetyloxy-3-hydroperoxybenzoic acid?
The InChIKey is UMHBAHQBZRPMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6/c1-5(10)14-8-6(9(11)12)3-2-4-7(8)15-13/h2-4,13H,1H3,(H,11,12).
What are the key properties of 2-acetyloxy-3-hydroperoxybenzoic acid?
2-acetyloxy-3-hydroperoxybenzoic acid has a molecular weight of 212.16 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3-hydroperoxybenzoic acid is sourced from PubChem (CID 173352180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).