3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate

C12H22O6 — CID 54039379

IUPAC3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate
SMILESCC(C)(C)CC(=O)OOOOC(=O)CC(C)(C)C
InChIInChI=1S/C12H22O6/c1-11(2,3)7-9(13)15-17-18-16-10(14)8-12(4,5)6/h7-8H2,1-6H3
InChIKeyLLGOHTKIAXDNHM-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.72
Rot. Bonds5

About 3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate

3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate (PubChem CID 54039379) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is 3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate.

Molecular Properties

Compound Name3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate
PubChem CID54039379
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate
SMILESCC(C)(C)CC(=O)OOOOC(=O)CC(C)(C)C
InChIInChI=1S/C12H22O6/c1-11(2,3)7-9(13)15-17-18-16-10(14)8-12(4,5)6/h7-8H2,1-6H3
InChIKeyLLGOHTKIAXDNHM-UHFFFAOYSA-N
XLogP2.72
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate?
The IUPAC name of 3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate (CID 54039379) is 3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate.
What is the SMILES notation for 3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate?
The canonical SMILES for 3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate is CC(C)(C)CC(=O)OOOOC(=O)CC(C)(C)C.
What is the InChIKey of 3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate?
The InChIKey is LLGOHTKIAXDNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-11(2,3)7-9(13)15-17-18-16-10(14)8-12(4,5)6/h7-8H2,1-6H3.
What are the key properties of 3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate?
3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate has a molecular weight of 262.30 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate is sourced from PubChem (CID 54039379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).