3-oxohexanoylperoxy 3-oxohexaneperoxoate

C12H18O8 — CID 140802621

IUPAC3-oxohexanoylperoxy 3-oxohexaneperoxoate
SMILESCCCC(=O)CC(=O)OOOOC(=O)CC(=O)CCC
InChIInChI=1S/C12H18O8/c1-3-5-9(13)7-11(15)17-19-20-18-12(16)8-10(14)6-4-2/h3-8H2,1-2H3
InChIKeyPDKXYOXPMWHVOQ-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.37
Rot. Bonds11

About 3-oxohexanoylperoxy 3-oxohexaneperoxoate

3-oxohexanoylperoxy 3-oxohexaneperoxoate (PubChem CID 140802621) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is 3-oxohexanoylperoxy 3-oxohexaneperoxoate.

Molecular Properties

Compound Name3-oxohexanoylperoxy 3-oxohexaneperoxoate
PubChem CID140802621
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name3-oxohexanoylperoxy 3-oxohexaneperoxoate
SMILESCCCC(=O)CC(=O)OOOOC(=O)CC(=O)CCC
InChIInChI=1S/C12H18O8/c1-3-5-9(13)7-11(15)17-19-20-18-12(16)8-10(14)6-4-2/h3-8H2,1-2H3
InChIKeyPDKXYOXPMWHVOQ-UHFFFAOYSA-N
XLogP1.37
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-oxohexanoylperoxy 3-oxohexaneperoxoate 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 3-oxohexanoylperoxy 3-oxohexaneperoxoate?
The IUPAC name of 3-oxohexanoylperoxy 3-oxohexaneperoxoate (CID 140802621) is 3-oxohexanoylperoxy 3-oxohexaneperoxoate.
What is the SMILES notation for 3-oxohexanoylperoxy 3-oxohexaneperoxoate?
The canonical SMILES for 3-oxohexanoylperoxy 3-oxohexaneperoxoate is CCCC(=O)CC(=O)OOOOC(=O)CC(=O)CCC.
What is the InChIKey of 3-oxohexanoylperoxy 3-oxohexaneperoxoate?
The InChIKey is PDKXYOXPMWHVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8/c1-3-5-9(13)7-11(15)17-19-20-18-12(16)8-10(14)6-4-2/h3-8H2,1-2H3.
What are the key properties of 3-oxohexanoylperoxy 3-oxohexaneperoxoate?
3-oxohexanoylperoxy 3-oxohexaneperoxoate has a molecular weight of 290.27 g/mol, XLogP of 1.37, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxohexanoylperoxy 3-oxohexaneperoxoate is sourced from PubChem (CID 140802621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).