3-oxohexanoyloxy 3-oxohexaneperoxoate

C12H18O7 — CID 162095028

IUPAC3-oxohexanoyloxy 3-oxohexaneperoxoate
SMILESCCCC(=O)CC(=O)OOOC(=O)CC(=O)CCC
InChIInChI=1S/C12H18O7/c1-3-5-9(13)7-11(15)17-19-18-12(16)8-10(14)6-4-2/h3-8H2,1-2H3
InChIKeyDLKKESPOFHWGBA-UHFFFAOYSA-N
MW274.27 g/mol
LogP1.44
Rot. Bonds10

About 3-oxohexanoyloxy 3-oxohexaneperoxoate

3-oxohexanoyloxy 3-oxohexaneperoxoate (PubChem CID 162095028) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is 3-oxohexanoyloxy 3-oxohexaneperoxoate.

Molecular Properties

Compound Name3-oxohexanoyloxy 3-oxohexaneperoxoate
PubChem CID162095028
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name3-oxohexanoyloxy 3-oxohexaneperoxoate
SMILESCCCC(=O)CC(=O)OOOC(=O)CC(=O)CCC
InChIInChI=1S/C12H18O7/c1-3-5-9(13)7-11(15)17-19-18-12(16)8-10(14)6-4-2/h3-8H2,1-2H3
InChIKeyDLKKESPOFHWGBA-UHFFFAOYSA-N
XLogP1.44
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-oxohexanoyloxy 3-oxohexaneperoxoate?
The IUPAC name of 3-oxohexanoyloxy 3-oxohexaneperoxoate (CID 162095028) is 3-oxohexanoyloxy 3-oxohexaneperoxoate.
What is the SMILES notation for 3-oxohexanoyloxy 3-oxohexaneperoxoate?
The canonical SMILES for 3-oxohexanoyloxy 3-oxohexaneperoxoate is CCCC(=O)CC(=O)OOOC(=O)CC(=O)CCC.
What is the InChIKey of 3-oxohexanoyloxy 3-oxohexaneperoxoate?
The InChIKey is DLKKESPOFHWGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7/c1-3-5-9(13)7-11(15)17-19-18-12(16)8-10(14)6-4-2/h3-8H2,1-2H3.
What are the key properties of 3-oxohexanoyloxy 3-oxohexaneperoxoate?
3-oxohexanoyloxy 3-oxohexaneperoxoate has a molecular weight of 274.27 g/mol, XLogP of 1.44, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxohexanoyloxy 3-oxohexaneperoxoate is sourced from PubChem (CID 162095028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).