2-ethoxybenzenecarboperoxoic acid

C9H10O4 — CID 22314606

IUPAC2-ethoxybenzenecarboperoxoic acid
SMILESCCOc1ccccc1C(=O)OO
InChIInChI=1S/C9H10O4/c1-2-12-8-6-4-3-5-7(8)9(10)13-11/h3-6,11H,2H2,1H3
InChIKeyHXTUFYCLAYVNNT-UHFFFAOYSA-N
MW182.18 g/mol
LogP1.72
Rot. Bonds3

About 2-ethoxybenzenecarboperoxoic acid

2-ethoxybenzenecarboperoxoic acid (PubChem CID 22314606) has the molecular formula C9H10O4 and a molecular weight of 182.18 g/mol. Its IUPAC name is 2-ethoxybenzenecarboperoxoic acid.

Molecular Properties

Compound Name2-ethoxybenzenecarboperoxoic acid
PubChem CID22314606
Molecular FormulaC9H10O4
Molecular Weight182.18 g/mol
Exact Mass182.06
IUPAC Name2-ethoxybenzenecarboperoxoic acid
SMILESCCOc1ccccc1C(=O)OO
InChIInChI=1S/C9H10O4/c1-2-12-8-6-4-3-5-7(8)9(10)13-11/h3-6,11H,2H2,1H3
InChIKeyHXTUFYCLAYVNNT-UHFFFAOYSA-N
XLogP1.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 51.72
H-Bond Donors ≤ 51
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-ethoxybenzoic acid;zinc
CID 172723273
2-ethoxybenzoyl bromide
CID 19426336
ethane;1-(2-ethoxyphenyl)propan-1-one
CID 145111899
1-(2-ethoxyphenyl)-2-methylpropan-1-one
CID 62800406
potassium;2-ethoxybenzoic acid;hydride
CID 175278645
(N-hydroxy-C-methylcarbonimidoyl) 2-ethoxybenzoate
CID 154337054
2-prop-2-enoxybenzenecarboperoxoic acid
CID 88627610
(2-ethoxy-4-ethylphenyl) 2-ethoxybenzoate
CID 176892639
[(2R)-1-amino-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606844
2-amino-1-(2-ethoxyphenyl)butan-1-one
CID 116583912
ethane;2-ethoxy-N-methylbenzamide
CID 142472808
3-(2-ethoxyphenyl)-3-oxopropanoic acid
CID 170886850

Frequently Asked Questions

What is the IUPAC name of 2-ethoxybenzenecarboperoxoic acid?
The IUPAC name of 2-ethoxybenzenecarboperoxoic acid (CID 22314606) is 2-ethoxybenzenecarboperoxoic acid.
What is the SMILES notation for 2-ethoxybenzenecarboperoxoic acid?
The canonical SMILES for 2-ethoxybenzenecarboperoxoic acid is CCOc1ccccc1C(=O)OO.
What is the InChIKey of 2-ethoxybenzenecarboperoxoic acid?
The InChIKey is HXTUFYCLAYVNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-2-12-8-6-4-3-5-7(8)9(10)13-11/h3-6,11H,2H2,1H3.
What are the key properties of 2-ethoxybenzenecarboperoxoic acid?
2-ethoxybenzenecarboperoxoic acid has a molecular weight of 182.18 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxybenzenecarboperoxoic acid is sourced from PubChem (CID 22314606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).