4-hydroperoxy-4-methylcyclohexa-2,5-dien-1-one

C7H8O3 — CID 13461289

IUPAC4-hydroperoxy-4-methylcyclohexa-2,5-dien-1-one
SMILESCC1(OO)C=CC(=O)C=C1
InChIInChI=1S/C7H8O3/c1-7(10-9)4-2-6(8)3-5-7/h2-5,9H,1H3
InChIKeyDZAPYOAIROMSAL-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.93
Rot. Bonds1

About 4-hydroperoxy-4-methylcyclohexa-2,5-dien-1-one

4-hydroperoxy-4-methylcyclohexa-2,5-dien-1-one (PubChem CID 13461289) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 4-hydroperoxy-4-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroperoxy-4-methylcyclohexa-2,5-dien-1-one
PubChem CID13461289
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name4-hydroperoxy-4-methylcyclohexa-2,5-dien-1-one
SMILESCC1(OO)C=CC(=O)C=C1
InChIInChI=1S/C7H8O3/c1-7(10-9)4-2-6(8)3-5-7/h2-5,9H,1H3
InChIKeyDZAPYOAIROMSAL-UHFFFAOYSA-N
XLogP0.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.93
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroperoxy-4-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroperoxy-4-methylcyclohexa-2,5-dien-1-one (CID 13461289) is 4-hydroperoxy-4-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroperoxy-4-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroperoxy-4-methylcyclohexa-2,5-dien-1-one is CC1(OO)C=CC(=O)C=C1.
What is the InChIKey of 4-hydroperoxy-4-methylcyclohexa-2,5-dien-1-one?
The InChIKey is DZAPYOAIROMSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-7(10-9)4-2-6(8)3-5-7/h2-5,9H,1H3.
What are the key properties of 4-hydroperoxy-4-methylcyclohexa-2,5-dien-1-one?
4-hydroperoxy-4-methylcyclohexa-2,5-dien-1-one has a molecular weight of 140.14 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxy-4-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 13461289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).