2-(2-hydroperoxy-2-methylpropyl)cyclohexa-2,5-diene-1,4-dione

C10H12O4 — CID 139974244

IUPAC2-(2-hydroperoxy-2-methylpropyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(CC1=CC(=O)C=CC1=O)OO
InChIInChI=1S/C10H12O4/c1-10(2,14-13)6-7-5-8(11)3-4-9(7)12/h3-5,13H,6H2,1-2H3
InChIKeyHJWJJDCNWGFXII-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.28
Rot. Bonds3

About 2-(2-hydroperoxy-2-methylpropyl)cyclohexa-2,5-diene-1,4-dione

2-(2-hydroperoxy-2-methylpropyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 139974244) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 2-(2-hydroperoxy-2-methylpropyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(2-hydroperoxy-2-methylpropyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID139974244
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name2-(2-hydroperoxy-2-methylpropyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(CC1=CC(=O)C=CC1=O)OO
InChIInChI=1S/C10H12O4/c1-10(2,14-13)6-7-5-8(11)3-4-9(7)12/h3-5,13H,6H2,1-2H3
InChIKeyHJWJJDCNWGFXII-UHFFFAOYSA-N
XLogP1.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-(2-hydroperoxy-2-methylpropyl)cyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroperoxy-2-methylpropyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(2-hydroperoxy-2-methylpropyl)cyclohexa-2,5-diene-1,4-dione (CID 139974244) is 2-(2-hydroperoxy-2-methylpropyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(2-hydroperoxy-2-methylpropyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(2-hydroperoxy-2-methylpropyl)cyclohexa-2,5-diene-1,4-dione is CC(C)(CC1=CC(=O)C=CC1=O)OO.
What is the InChIKey of 2-(2-hydroperoxy-2-methylpropyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is HJWJJDCNWGFXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-10(2,14-13)6-7-5-8(11)3-4-9(7)12/h3-5,13H,6H2,1-2H3.
What are the key properties of 2-(2-hydroperoxy-2-methylpropyl)cyclohexa-2,5-diene-1,4-dione?
2-(2-hydroperoxy-2-methylpropyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 196.20 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroperoxy-2-methylpropyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 139974244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).