4-hydroperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one

C9H12O3 — CID 164680602

IUPAC4-hydroperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one
SMILESCC(C)C1(OO)C=CC(=O)C=C1
InChIInChI=1S/C9H12O3/c1-7(2)9(12-11)5-3-8(10)4-6-9/h3-7,11H,1-2H3
InChIKeyFHOHKXDAAGYKIZ-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.57
Rot. Bonds2

About 4-hydroperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one

4-hydroperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one (PubChem CID 164680602) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4-hydroperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one
PubChem CID164680602
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4-hydroperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one
SMILESCC(C)C1(OO)C=CC(=O)C=C1
InChIInChI=1S/C9H12O3/c1-7(2)9(12-11)5-3-8(10)4-6-9/h3-7,11H,1-2H3
InChIKeyFHOHKXDAAGYKIZ-UHFFFAOYSA-N
XLogP1.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-hydroperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one 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 4-hydroperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one (CID 164680602) is 4-hydroperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one is CC(C)C1(OO)C=CC(=O)C=C1.
What is the InChIKey of 4-hydroperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one?
The InChIKey is FHOHKXDAAGYKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-7(2)9(12-11)5-3-8(10)4-6-9/h3-7,11H,1-2H3.
What are the key properties of 4-hydroperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one?
4-hydroperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one has a molecular weight of 168.19 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 164680602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).