2-[2-(4-propan-2-ylphenoxy)ethylperoxy]benzoic acid

C18H20O5 — CID 22365609

IUPAC2-[2-(4-propan-2-ylphenoxy)ethylperoxy]benzoic acid
SMILESCC(C)c1ccc(OCCOOc2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H20O5/c1-13(2)14-7-9-15(10-8-14)21-11-12-22-23-17-6-4-3-5-16(17)18(19)20/h3-10,13H,11-12H2,1-2H3,(H,19,20)
InChIKeyKLYGYYHNWVJYHC-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.90
Rot. Bonds8

About 2-[2-(4-propan-2-ylphenoxy)ethylperoxy]benzoic acid

2-[2-(4-propan-2-ylphenoxy)ethylperoxy]benzoic acid (PubChem CID 22365609) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-[2-(4-propan-2-ylphenoxy)ethylperoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-propan-2-ylphenoxy)ethylperoxy]benzoic acid
PubChem CID22365609
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name2-[2-(4-propan-2-ylphenoxy)ethylperoxy]benzoic acid
SMILESCC(C)c1ccc(OCCOOc2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H20O5/c1-13(2)14-7-9-15(10-8-14)21-11-12-22-23-17-6-4-3-5-16(17)18(19)20/h3-10,13H,11-12H2,1-2H3,(H,19,20)
InChIKeyKLYGYYHNWVJYHC-UHFFFAOYSA-N
XLogP3.90
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(4-propan-2-ylphenoxy)ethylperoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992517
2-hydroxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 19857055
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-(2-propan-2-yloxyethoxy)benzoic acid
CID 28604902
2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 43532277
3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid
CID 82097997
(4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate
CID 23012070
2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoic acid
CID 22681637
cumene;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 123989591
1-[4-(2-phenoxyethoxy)phenyl]ethanol
CID 54794924

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-propan-2-ylphenoxy)ethylperoxy]benzoic acid?
The IUPAC name of 2-[2-(4-propan-2-ylphenoxy)ethylperoxy]benzoic acid (CID 22365609) is 2-[2-(4-propan-2-ylphenoxy)ethylperoxy]benzoic acid.
What is the SMILES notation for 2-[2-(4-propan-2-ylphenoxy)ethylperoxy]benzoic acid?
The canonical SMILES for 2-[2-(4-propan-2-ylphenoxy)ethylperoxy]benzoic acid is CC(C)c1ccc(OCCOOc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-propan-2-ylphenoxy)ethylperoxy]benzoic acid?
The InChIKey is KLYGYYHNWVJYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-13(2)14-7-9-15(10-8-14)21-11-12-22-23-17-6-4-3-5-16(17)18(19)20/h3-10,13H,11-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(4-propan-2-ylphenoxy)ethylperoxy]benzoic acid?
2-[2-(4-propan-2-ylphenoxy)ethylperoxy]benzoic acid has a molecular weight of 316.35 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-propan-2-ylphenoxy)ethylperoxy]benzoic acid is sourced from PubChem (CID 22365609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).