3,4-bis(methylperoxy)benzoic acid

C9H10O6 — CID 150438518

IUPAC3,4-bis(methylperoxy)benzoic acid
SMILESCOOc1ccc(C(=O)O)cc1OOC
InChIInChI=1S/C9H10O6/c1-12-14-7-4-3-6(9(10)11)5-8(7)15-13-2/h3-5H,1-2H3,(H,10,11)
InChIKeyHLGWXRYJOUVZAA-UHFFFAOYSA-N
MW214.17 g/mol
LogP1.27
Rot. Bonds5

About 3,4-bis(methylperoxy)benzoic acid

3,4-bis(methylperoxy)benzoic acid (PubChem CID 150438518) has the molecular formula C9H10O6 and a molecular weight of 214.17 g/mol. Its IUPAC name is 3,4-bis(methylperoxy)benzoic acid.

Molecular Properties

Compound Name3,4-bis(methylperoxy)benzoic acid
PubChem CID150438518
Molecular FormulaC9H10O6
Molecular Weight214.17 g/mol
Exact Mass214.05
IUPAC Name3,4-bis(methylperoxy)benzoic acid
SMILESCOOc1ccc(C(=O)O)cc1OOC
InChIInChI=1S/C9H10O6/c1-12-14-7-4-3-6(9(10)11)5-8(7)15-13-2/h3-5H,1-2H3,(H,10,11)
InChIKeyHLGWXRYJOUVZAA-UHFFFAOYSA-N
XLogP1.27
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 51.27
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

3,4-dimethoxybenzoic acid;methanol
CID 144580050
3,4-bis(methoxymethoxy)benzoic acid
CID 10421835
3-hydroxy-4-methoxybenzoic acid
CID 12575
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335
3-borono-4-methoxybenzoic acid
CID 42614541
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
carbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid
CID 88603711
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
3-hydroxy-4-methoxybenzoic acid;molecular hydrogen
CID 50930804
4-amino-3-methoxybenzoic acid;ethane
CID 91282219

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(methylperoxy)benzoic acid?
The IUPAC name of 3,4-bis(methylperoxy)benzoic acid (CID 150438518) is 3,4-bis(methylperoxy)benzoic acid.
What is the SMILES notation for 3,4-bis(methylperoxy)benzoic acid?
The canonical SMILES for 3,4-bis(methylperoxy)benzoic acid is COOc1ccc(C(=O)O)cc1OOC.
What is the InChIKey of 3,4-bis(methylperoxy)benzoic acid?
The InChIKey is HLGWXRYJOUVZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O6/c1-12-14-7-4-3-6(9(10)11)5-8(7)15-13-2/h3-5H,1-2H3,(H,10,11).
What are the key properties of 3,4-bis(methylperoxy)benzoic acid?
3,4-bis(methylperoxy)benzoic acid has a molecular weight of 214.17 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(methylperoxy)benzoic acid is sourced from PubChem (CID 150438518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).