3-(2,4-dimethylphenoxy)-2-ethylperoxybenzoic acid

C17H18O5 — CID 88652542

IUPAC3-(2,4-dimethylphenoxy)-2-ethylperoxybenzoic acid
SMILESCCOOc1c(Oc2ccc(C)cc2C)cccc1C(=O)O
InChIInChI=1S/C17H18O5/c1-4-20-22-16-13(17(18)19)6-5-7-15(16)21-14-9-8-11(2)10-12(14)3/h5-10H,4H2,1-3H3,(H,18,19)
InChIKeyOOOLEYMPZYJICT-UHFFFAOYSA-N
MW302.33 g/mol
LogP4.12
Rot. Bonds6

About 3-(2,4-dimethylphenoxy)-2-ethylperoxybenzoic acid

3-(2,4-dimethylphenoxy)-2-ethylperoxybenzoic acid (PubChem CID 88652542) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-(2,4-dimethylphenoxy)-2-ethylperoxybenzoic acid.

Molecular Properties

Compound Name3-(2,4-dimethylphenoxy)-2-ethylperoxybenzoic acid
PubChem CID88652542
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name3-(2,4-dimethylphenoxy)-2-ethylperoxybenzoic acid
SMILESCCOOc1c(Oc2ccc(C)cc2C)cccc1C(=O)O
InChIInChI=1S/C17H18O5/c1-4-20-22-16-13(17(18)19)6-5-7-15(16)21-14-9-8-11(2)10-12(14)3/h5-10H,4H2,1-3H3,(H,18,19)
InChIKeyOOOLEYMPZYJICT-UHFFFAOYSA-N
XLogP4.12
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 54.12
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'}

Analyze 3-(2,4-dimethylphenoxy)-2-ethylperoxybenzoic 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

1-[2-(2,4-dimethylphenoxy)phenyl]ethanone
CID 14797515
2-(2-hydroxy-5-methylphenoxy)benzoic acid
CID 14221471
5-methyl-2-(2-propoxyphenoxy)benzoic acid
CID 62514617
2-(2,4-dimethylphenoxy)phenol
CID 91665530
2-[2-(carboxymethyl)-5-methylphenoxy]benzoic acid
CID 19102969
2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61311075
2-bromo-4-(2,4-dimethylphenoxy)benzoic acid
CID 107282422
4-(2-ethoxyphenoxy)-3-methylbenzoic acid
CID 62121144
2-(2-methyl-4-propan-2-ylphenoxy)benzoic acid
CID 175986634
[2-(2,4-dimethylphenoxy)phenyl]methanamine
CID 19627395
3-methyl-2-(2-methylphenyl)peroxybenzoic acid
CID 140983097
2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid
CID 68804426

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenoxy)-2-ethylperoxybenzoic acid?
The IUPAC name of 3-(2,4-dimethylphenoxy)-2-ethylperoxybenzoic acid (CID 88652542) is 3-(2,4-dimethylphenoxy)-2-ethylperoxybenzoic acid.
What is the SMILES notation for 3-(2,4-dimethylphenoxy)-2-ethylperoxybenzoic acid?
The canonical SMILES for 3-(2,4-dimethylphenoxy)-2-ethylperoxybenzoic acid is CCOOc1c(Oc2ccc(C)cc2C)cccc1C(=O)O.
What is the InChIKey of 3-(2,4-dimethylphenoxy)-2-ethylperoxybenzoic acid?
The InChIKey is OOOLEYMPZYJICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-4-20-22-16-13(17(18)19)6-5-7-15(16)21-14-9-8-11(2)10-12(14)3/h5-10H,4H2,1-3H3,(H,18,19).
What are the key properties of 3-(2,4-dimethylphenoxy)-2-ethylperoxybenzoic acid?
3-(2,4-dimethylphenoxy)-2-ethylperoxybenzoic acid has a molecular weight of 302.33 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenoxy)-2-ethylperoxybenzoic acid is sourced from PubChem (CID 88652542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).