4-(hydroxymethyl)-2-methylbenzenecarboperoxoic acid

C9H10O4 — CID 56987862

IUPAC4-(hydroxymethyl)-2-methylbenzenecarboperoxoic acid
SMILESCc1cc(CO)ccc1C(=O)OO
InChIInChI=1S/C9H10O4/c1-6-4-7(5-10)2-3-8(6)9(11)13-12/h2-4,10,12H,5H2,1H3
InChIKeyLBGUTFYAOFMXMS-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.12
Rot. Bonds2

About 4-(hydroxymethyl)-2-methylbenzenecarboperoxoic acid

4-(hydroxymethyl)-2-methylbenzenecarboperoxoic acid (PubChem CID 56987862) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2-methylbenzenecarboperoxoic acid.

Molecular Properties

Compound Name4-(hydroxymethyl)-2-methylbenzenecarboperoxoic acid
PubChem CID56987862
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name4-(hydroxymethyl)-2-methylbenzenecarboperoxoic acid
SMILESCc1cc(CO)ccc1C(=O)OO
InChIInChI=1S/C9H10O4/c1-6-4-7(5-10)2-3-8(6)9(11)13-12/h2-4,10,12H,5H2,1H3
InChIKeyLBGUTFYAOFMXMS-UHFFFAOYSA-N
XLogP1.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.12
H-Bond Donors ≤ 52
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

4-(hydroxymethyl)-2-methylbenzamide
CID 69484226
4-(hydroxymethyl)-2-methylbenzoic acid
CID 23212172
4-tert-butyl-2-methylbenzenecarboperoxoic acid
CID 54175949
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 171792318
ethyl 4-(bromomethyl)-2-methylbenzoate
CID 21257185
bromo 4-(2-bromoethyl)-2-methylbenzoate
CID 174619261
methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate
CID 171784166
methyl 2-amino-4-(hydroxymethyl)benzoate
CID 602338
2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one
CID 131216691
ethyl 4-(cyanomethyl)-2-methylbenzoate
CID 139721325
methyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134635123

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2-methylbenzenecarboperoxoic acid?
The IUPAC name of 4-(hydroxymethyl)-2-methylbenzenecarboperoxoic acid (CID 56987862) is 4-(hydroxymethyl)-2-methylbenzenecarboperoxoic acid.
What is the SMILES notation for 4-(hydroxymethyl)-2-methylbenzenecarboperoxoic acid?
The canonical SMILES for 4-(hydroxymethyl)-2-methylbenzenecarboperoxoic acid is Cc1cc(CO)ccc1C(=O)OO.
What is the InChIKey of 4-(hydroxymethyl)-2-methylbenzenecarboperoxoic acid?
The InChIKey is LBGUTFYAOFMXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-6-4-7(5-10)2-3-8(6)9(11)13-12/h2-4,10,12H,5H2,1H3.
What are the key properties of 4-(hydroxymethyl)-2-methylbenzenecarboperoxoic acid?
4-(hydroxymethyl)-2-methylbenzenecarboperoxoic acid has a molecular weight of 182.17 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2-methylbenzenecarboperoxoic acid is sourced from PubChem (CID 56987862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).