3-tert-butylperoxy-2-methylbenzenecarboperoxoic acid

C12H16O5 — CID 118524170

IUPAC3-tert-butylperoxy-2-methylbenzenecarboperoxoic acid
SMILESCc1c(OOC(C)(C)C)cccc1C(=O)OO
InChIInChI=1S/C12H16O5/c1-8-9(11(13)15-14)6-5-7-10(8)16-17-12(2,3)4/h5-7,14H,1-4H3
InChIKeyHINZKJRCQPIAHE-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.73
Rot. Bonds3

About 3-tert-butylperoxy-2-methylbenzenecarboperoxoic acid

3-tert-butylperoxy-2-methylbenzenecarboperoxoic acid (PubChem CID 118524170) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 3-tert-butylperoxy-2-methylbenzenecarboperoxoic acid.

Molecular Properties

Compound Name3-tert-butylperoxy-2-methylbenzenecarboperoxoic acid
PubChem CID118524170
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name3-tert-butylperoxy-2-methylbenzenecarboperoxoic acid
SMILESCc1c(OOC(C)(C)C)cccc1C(=O)OO
InChIInChI=1S/C12H16O5/c1-8-9(11(13)15-14)6-5-7-10(8)16-17-12(2,3)4/h5-7,14H,1-4H3
InChIKeyHINZKJRCQPIAHE-UHFFFAOYSA-N
XLogP2.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-methoxy-2-methylbenzenecarboperoxoic acid
CID 174349354
2-(2-tert-butylperoxycarbonylphenyl)peroxybenzenecarboperoxoic acid
CID 175607611
2-tert-butylbenzene-1,3-dicarboperoxoic acid
CID 23043490
2-methyl-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 69362108
methyl 3-methoxy-2-methylbenzoate
CID 12527049
(2-tert-butylperoxyphenyl) hydrogen carbonate
CID 23046612
(2-tert-butylperoxy-3-methylphenyl) benzoate
CID 87432584
bis(3-methoxy-2-methylphenyl)methanone
CID 139698462
tert-butyl 2-methyl-3-propanoylbenzoate
CID 67707959
benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937
2-ethoxybenzenecarboperoxoic acid
CID 22314606
4-tert-butyl-2-methylbenzenecarboperoxoic acid
CID 54175949

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylperoxy-2-methylbenzenecarboperoxoic acid?
The IUPAC name of 3-tert-butylperoxy-2-methylbenzenecarboperoxoic acid (CID 118524170) is 3-tert-butylperoxy-2-methylbenzenecarboperoxoic acid.
What is the SMILES notation for 3-tert-butylperoxy-2-methylbenzenecarboperoxoic acid?
The canonical SMILES for 3-tert-butylperoxy-2-methylbenzenecarboperoxoic acid is Cc1c(OOC(C)(C)C)cccc1C(=O)OO.
What is the InChIKey of 3-tert-butylperoxy-2-methylbenzenecarboperoxoic acid?
The InChIKey is HINZKJRCQPIAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-8-9(11(13)15-14)6-5-7-10(8)16-17-12(2,3)4/h5-7,14H,1-4H3.
What are the key properties of 3-tert-butylperoxy-2-methylbenzenecarboperoxoic acid?
3-tert-butylperoxy-2-methylbenzenecarboperoxoic acid has a molecular weight of 240.25 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylperoxy-2-methylbenzenecarboperoxoic acid is sourced from PubChem (CID 118524170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).