3-hydroxy-4-methylperoxybenzaldehyde

C8H8O4 — CID 122661853

IUPAC3-hydroxy-4-methylperoxybenzaldehyde
SMILESCOOc1ccc(C=O)cc1O
InChIInChI=1S/C8H8O4/c1-11-12-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
InChIKeyKUKYVWSDSHNNOX-UHFFFAOYSA-N
MW168.15 g/mol
LogP1.14
Rot. Bonds3

About 3-hydroxy-4-methylperoxybenzaldehyde

3-hydroxy-4-methylperoxybenzaldehyde (PubChem CID 122661853) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 3-hydroxy-4-methylperoxybenzaldehyde.

Molecular Properties

Compound Name3-hydroxy-4-methylperoxybenzaldehyde
PubChem CID122661853
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name3-hydroxy-4-methylperoxybenzaldehyde
SMILESCOOc1ccc(C=O)cc1O
InChIInChI=1S/C8H8O4/c1-11-12-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
InChIKeyKUKYVWSDSHNNOX-UHFFFAOYSA-N
XLogP1.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methylperoxybenzaldehyde?
The IUPAC name of 3-hydroxy-4-methylperoxybenzaldehyde (CID 122661853) is 3-hydroxy-4-methylperoxybenzaldehyde.
What is the SMILES notation for 3-hydroxy-4-methylperoxybenzaldehyde?
The canonical SMILES for 3-hydroxy-4-methylperoxybenzaldehyde is COOc1ccc(C=O)cc1O.
What is the InChIKey of 3-hydroxy-4-methylperoxybenzaldehyde?
The InChIKey is KUKYVWSDSHNNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-11-12-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3.
What are the key properties of 3-hydroxy-4-methylperoxybenzaldehyde?
3-hydroxy-4-methylperoxybenzaldehyde has a molecular weight of 168.15 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methylperoxybenzaldehyde is sourced from PubChem (CID 122661853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).