2-tert-butyl-4-methoxybenzenecarboperoxoic acid

C12H16O4 — CID 87332679

IUPAC2-tert-butyl-4-methoxybenzenecarboperoxoic acid
SMILESCOc1ccc(C(=O)OO)c(C(C)(C)C)c1
InChIInChI=1S/C12H16O4/c1-12(2,3)10-7-8(15-4)5-6-9(10)11(13)16-14/h5-7,14H,1-4H3
InChIKeySDYPWIRUVZBUGC-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.62
Rot. Bonds2

About 2-tert-butyl-4-methoxybenzenecarboperoxoic acid

2-tert-butyl-4-methoxybenzenecarboperoxoic acid (PubChem CID 87332679) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-tert-butyl-4-methoxybenzenecarboperoxoic acid.

Molecular Properties

Compound Name2-tert-butyl-4-methoxybenzenecarboperoxoic acid
PubChem CID87332679
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-tert-butyl-4-methoxybenzenecarboperoxoic acid
SMILESCOc1ccc(C(=O)OO)c(C(C)(C)C)c1
InChIInChI=1S/C12H16O4/c1-12(2,3)10-7-8(15-4)5-6-9(10)11(13)16-14/h5-7,14H,1-4H3
InChIKeySDYPWIRUVZBUGC-UHFFFAOYSA-N
XLogP2.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.62
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'}

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Related Compounds

bis(2-tert-butyl-4-methoxyphenyl) carbonate
CID 168985154
4-butanoyl-2-tert-butylbenzenecarboperoxoic acid
CID 88710429
tert-butyl 2,4-dimethoxybenzoate
CID 63897355
2-tert-butyl-4-methoxyphenol;ethane
CID 91123159
2-tert-butyl-4-methoxy-1-methylbenzene;hydrofluoride
CID 157336845
4-tert-butyl-2-methylbenzenecarboperoxoic acid
CID 54175949
2-tert-butyl-4-methoxyphenolate
CID 19016621
2-amino-1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 103397216
dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate
CID 11833728
2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone
CID 60645739
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methoxybenzenecarboperoxoic acid?
The IUPAC name of 2-tert-butyl-4-methoxybenzenecarboperoxoic acid (CID 87332679) is 2-tert-butyl-4-methoxybenzenecarboperoxoic acid.
What is the SMILES notation for 2-tert-butyl-4-methoxybenzenecarboperoxoic acid?
The canonical SMILES for 2-tert-butyl-4-methoxybenzenecarboperoxoic acid is COc1ccc(C(=O)OO)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-methoxybenzenecarboperoxoic acid?
The InChIKey is SDYPWIRUVZBUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-12(2,3)10-7-8(15-4)5-6-9(10)11(13)16-14/h5-7,14H,1-4H3.
What are the key properties of 2-tert-butyl-4-methoxybenzenecarboperoxoic acid?
2-tert-butyl-4-methoxybenzenecarboperoxoic acid has a molecular weight of 224.26 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methoxybenzenecarboperoxoic acid is sourced from PubChem (CID 87332679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).