2-(2-methylpropyl)benzenecarboperoxoic acid

C11H14O3 — CID 87614566

IUPAC2-(2-methylpropyl)benzenecarboperoxoic acid
SMILESCC(C)Cc1ccccc1C(=O)OO
InChIInChI=1S/C11H14O3/c1-8(2)7-9-5-3-4-6-10(9)11(12)14-13/h3-6,8,13H,7H2,1-2H3
InChIKeyIAEDKFDYSSGVNJ-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.51
Rot. Bonds3

About 2-(2-methylpropyl)benzenecarboperoxoic acid

2-(2-methylpropyl)benzenecarboperoxoic acid (PubChem CID 87614566) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-(2-methylpropyl)benzenecarboperoxoic acid.

Molecular Properties

Compound Name2-(2-methylpropyl)benzenecarboperoxoic acid
PubChem CID87614566
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-(2-methylpropyl)benzenecarboperoxoic acid
SMILESCC(C)Cc1ccccc1C(=O)OO
InChIInChI=1S/C11H14O3/c1-8(2)7-9-5-3-4-6-10(9)11(12)14-13/h3-6,8,13H,7H2,1-2H3
InChIKeyIAEDKFDYSSGVNJ-UHFFFAOYSA-N
XLogP2.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.51
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

bis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate
CID 66626911
(2,5-dioxopyrrolidin-1-yl) 2-(2-methylpropyl)benzoate
CID 166873105
2-docosylbenzenecarboperoxoic acid
CID 90868590
methyl 2-hydroxy-3-(2-methylpropyl)benzoate
CID 16754220
S-tert-butyl 2-(2-methylpropyl)benzenecarbothioate
CID 126559492
(1-ethoxy-1-oxohexan-3-yl) 2-(2-methylpropyl)benzoate
CID 174424916
[2-(2-butylbenzoyl)oxy-3-(2-methylpropyl)phenyl] 2-butylbenzoate
CID 126566862
3-ethyl-2-fluorobenzenecarboperoxoic acid
CID 22459800
carbonic acid;1-(2-methylpropyl)-2-phenylbenzene
CID 157367920
[(2S)-1-(2-methoxycarbonylphenyl)propan-2-yl]carbamic acid
CID 67083581
methyl 2-(2,4-dihydroxypentyl)benzoate
CID 175609385
[2-(2-methylpropyl)phenyl] 2-fluoroacetate
CID 150064883

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)benzenecarboperoxoic acid?
The IUPAC name of 2-(2-methylpropyl)benzenecarboperoxoic acid (CID 87614566) is 2-(2-methylpropyl)benzenecarboperoxoic acid.
What is the SMILES notation for 2-(2-methylpropyl)benzenecarboperoxoic acid?
The canonical SMILES for 2-(2-methylpropyl)benzenecarboperoxoic acid is CC(C)Cc1ccccc1C(=O)OO.
What is the InChIKey of 2-(2-methylpropyl)benzenecarboperoxoic acid?
The InChIKey is IAEDKFDYSSGVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-8(2)7-9-5-3-4-6-10(9)11(12)14-13/h3-6,8,13H,7H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)benzenecarboperoxoic acid?
2-(2-methylpropyl)benzenecarboperoxoic acid has a molecular weight of 194.23 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)benzenecarboperoxoic acid is sourced from PubChem (CID 87614566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).