3-methyl-2-(2-methylphenyl)peroxybenzoic acid

C15H14O4 — CID 140983097

IUPAC3-methyl-2-(2-methylphenyl)peroxybenzoic acid
SMILESCc1ccccc1OOc1c(C)cccc1C(=O)O
InChIInChI=1S/C15H14O4/c1-10-6-3-4-9-13(10)18-19-14-11(2)7-5-8-12(14)15(16)17/h3-9H,1-2H3,(H,16,17)
InChIKeyYTSOVXPAQRTKLZ-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.37
Rot. Bonds4

About 3-methyl-2-(2-methylphenyl)peroxybenzoic acid

3-methyl-2-(2-methylphenyl)peroxybenzoic acid (PubChem CID 140983097) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 3-methyl-2-(2-methylphenyl)peroxybenzoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-methylphenyl)peroxybenzoic acid
PubChem CID140983097
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name3-methyl-2-(2-methylphenyl)peroxybenzoic acid
SMILESCc1ccccc1OOc1c(C)cccc1C(=O)O
InChIInChI=1S/C15H14O4/c1-10-6-3-4-9-13(10)18-19-14-11(2)7-5-8-12(14)15(16)17/h3-9H,1-2H3,(H,16,17)
InChIKeyYTSOVXPAQRTKLZ-UHFFFAOYSA-N
XLogP3.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
CID 175079027
CID 175079027
2-(2-methyl-6-nitrophenoxy)benzoic acid
CID 115554008
2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylbenzoic acid
CID 57310076
2-heptoxy-3-methylbenzoic acid
CID 54560597
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135
4-(2-methylphenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid
CID 21434633
2-(2-hydroxy-3-methylbenzoyl)oxybenzoic acid
CID 56975164
2-(4-methoxypyrimidin-2-yl)oxy-3-methylbenzoic acid
CID 114048962
2-acetyl-3-methylbenzoic acid
CID 23423450
(2-methylphenyl) benzenecarboperoxoate
CID 20535539

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylphenyl)peroxybenzoic acid?
The IUPAC name of 3-methyl-2-(2-methylphenyl)peroxybenzoic acid (CID 140983097) is 3-methyl-2-(2-methylphenyl)peroxybenzoic acid.
What is the SMILES notation for 3-methyl-2-(2-methylphenyl)peroxybenzoic acid?
The canonical SMILES for 3-methyl-2-(2-methylphenyl)peroxybenzoic acid is Cc1ccccc1OOc1c(C)cccc1C(=O)O.
What is the InChIKey of 3-methyl-2-(2-methylphenyl)peroxybenzoic acid?
The InChIKey is YTSOVXPAQRTKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-10-6-3-4-9-13(10)18-19-14-11(2)7-5-8-12(14)15(16)17/h3-9H,1-2H3,(H,16,17).
What are the key properties of 3-methyl-2-(2-methylphenyl)peroxybenzoic acid?
3-methyl-2-(2-methylphenyl)peroxybenzoic acid has a molecular weight of 258.27 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylphenyl)peroxybenzoic acid is sourced from PubChem (CID 140983097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).