2-(1-phenoxyethylperoxy)benzoic acid

C15H14O5 — CID 21292810

IUPAC2-(1-phenoxyethylperoxy)benzoic acid
SMILESCC(OOc1ccccc1C(=O)O)Oc1ccccc1
InChIInChI=1S/C15H14O5/c1-11(18-12-7-3-2-4-8-12)19-20-14-10-6-5-9-13(14)15(16)17/h2-11H,1H3,(H,16,17)
InChIKeyMRWVIKFVGHUMIZ-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.12
Rot. Bonds6

About 2-(1-phenoxyethylperoxy)benzoic acid

2-(1-phenoxyethylperoxy)benzoic acid (PubChem CID 21292810) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-(1-phenoxyethylperoxy)benzoic acid.

Molecular Properties

Compound Name2-(1-phenoxyethylperoxy)benzoic acid
PubChem CID21292810
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name2-(1-phenoxyethylperoxy)benzoic acid
SMILESCC(OOc1ccccc1C(=O)O)Oc1ccccc1
InChIInChI=1S/C15H14O5/c1-11(18-12-7-3-2-4-8-12)19-20-14-10-6-5-9-13(14)15(16)17/h2-11H,1H3,(H,16,17)
InChIKeyMRWVIKFVGHUMIZ-UHFFFAOYSA-N
XLogP3.12
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-phenoxybenzoic acid;propan-2-ol
CID 159883753
1-(1-phenoxyethylperoxy)ethoxybenzene
CID 175523991
carbonic acid;bis(2-propan-2-yloxybenzoic acid)
CID 66629297
phenyl hydrogen carbonate;2-propan-2-yloxybenzoic acid
CID 66628962
2-methoxybenzoic acid;bis(propan-2-ol)
CID 130236181
2-(2-methylpropanoyloxy)benzoic acid
CID 54224926
2-(2-methyl-1-phenylpropoxy)benzoic acid
CID 66602603
2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
CID 69287496
2-pent-3-yn-2-yloxybenzoic acid
CID 139639377
2-(1-prop-2-enoyloxyethoxy)benzoic acid
CID 18934237
1-phenoxyethoxycarbonyloxy 1-phenoxyethyl carbonate
CID 88732415
2-methoxybenzoic acid;phenyl hydrogen carbonate
CID 66629291

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenoxyethylperoxy)benzoic acid?
The IUPAC name of 2-(1-phenoxyethylperoxy)benzoic acid (CID 21292810) is 2-(1-phenoxyethylperoxy)benzoic acid.
What is the SMILES notation for 2-(1-phenoxyethylperoxy)benzoic acid?
The canonical SMILES for 2-(1-phenoxyethylperoxy)benzoic acid is CC(OOc1ccccc1C(=O)O)Oc1ccccc1.
What is the InChIKey of 2-(1-phenoxyethylperoxy)benzoic acid?
The InChIKey is MRWVIKFVGHUMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5/c1-11(18-12-7-3-2-4-8-12)19-20-14-10-6-5-9-13(14)15(16)17/h2-11H,1H3,(H,16,17).
What are the key properties of 2-(1-phenoxyethylperoxy)benzoic acid?
2-(1-phenoxyethylperoxy)benzoic acid has a molecular weight of 274.27 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenoxyethylperoxy)benzoic acid is sourced from PubChem (CID 21292810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).