2,4,4-trimethylpentan-2-yloxy 2-[2-oxo-2-(2,4,4-trimethylpentan-2-yloxyperoxy)ethoxy]ethaneperoxoate

C20H38O9 — CID 161135597

IUPAC2,4,4-trimethylpentan-2-yloxy 2-[2-oxo-2-(2,4,4-trimethylpentan-2-yloxyperoxy)ethoxy]ethaneperoxoate
SMILESCC(C)(C)CC(C)(C)OOOC(=O)COCC(=O)OOOC(C)(C)CC(C)(C)C
InChIInChI=1S/C20H38O9/c1-17(2,3)13-19(7,8)26-28-24-15(21)11-23-12-16(22)25-29-27-20(9,10)14-18(4,5)6/h11-14H2,1-10H3
InChIKeyUMTFGMRWBKWOAS-UHFFFAOYSA-N
MW422.52 g/mol
LogP4.25
Rot. Bonds12

About 2,4,4-trimethylpentan-2-yloxy 2-[2-oxo-2-(2,4,4-trimethylpentan-2-yloxyperoxy)ethoxy]ethaneperoxoate

2,4,4-trimethylpentan-2-yloxy 2-[2-oxo-2-(2,4,4-trimethylpentan-2-yloxyperoxy)ethoxy]ethaneperoxoate (PubChem CID 161135597) has the molecular formula C20H38O9 and a molecular weight of 422.52 g/mol. Its IUPAC name is 2,4,4-trimethylpentan-2-yloxy 2-[2-oxo-2-(2,4,4-trimethylpentan-2-yloxyperoxy)ethoxy]ethaneperoxoate.

Molecular Properties

Compound Name2,4,4-trimethylpentan-2-yloxy 2-[2-oxo-2-(2,4,4-trimethylpentan-2-yloxyperoxy)ethoxy]ethaneperoxoate
PubChem CID161135597
Molecular FormulaC20H38O9
Molecular Weight422.52 g/mol
Exact Mass422.25
IUPAC Name2,4,4-trimethylpentan-2-yloxy 2-[2-oxo-2-(2,4,4-trimethylpentan-2-yloxyperoxy)ethoxy]ethaneperoxoate
SMILESCC(C)(C)CC(C)(C)OOOC(=O)COCC(=O)OOOC(C)(C)CC(C)(C)C
InChIInChI=1S/C20H38O9/c1-17(2,3)13-19(7,8)26-28-24-15(21)11-23-12-16(22)25-29-27-20(9,10)14-18(4,5)6/h11-14H2,1-10H3
InChIKeyUMTFGMRWBKWOAS-UHFFFAOYSA-N
XLogP4.25
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2,4,4-trimethylpentan-2-yloxy 2-[2-oxo-2-(2,4,4-trimethylpentan-2-yloxyperoxy)ethoxy]ethaneperoxoate?
The IUPAC name of 2,4,4-trimethylpentan-2-yloxy 2-[2-oxo-2-(2,4,4-trimethylpentan-2-yloxyperoxy)ethoxy]ethaneperoxoate (CID 161135597) is 2,4,4-trimethylpentan-2-yloxy 2-[2-oxo-2-(2,4,4-trimethylpentan-2-yloxyperoxy)ethoxy]ethaneperoxoate.
What is the SMILES notation for 2,4,4-trimethylpentan-2-yloxy 2-[2-oxo-2-(2,4,4-trimethylpentan-2-yloxyperoxy)ethoxy]ethaneperoxoate?
The canonical SMILES for 2,4,4-trimethylpentan-2-yloxy 2-[2-oxo-2-(2,4,4-trimethylpentan-2-yloxyperoxy)ethoxy]ethaneperoxoate is CC(C)(C)CC(C)(C)OOOC(=O)COCC(=O)OOOC(C)(C)CC(C)(C)C.
What is the InChIKey of 2,4,4-trimethylpentan-2-yloxy 2-[2-oxo-2-(2,4,4-trimethylpentan-2-yloxyperoxy)ethoxy]ethaneperoxoate?
The InChIKey is UMTFGMRWBKWOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O9/c1-17(2,3)13-19(7,8)26-28-24-15(21)11-23-12-16(22)25-29-27-20(9,10)14-18(4,5)6/h11-14H2,1-10H3.
What are the key properties of 2,4,4-trimethylpentan-2-yloxy 2-[2-oxo-2-(2,4,4-trimethylpentan-2-yloxyperoxy)ethoxy]ethaneperoxoate?
2,4,4-trimethylpentan-2-yloxy 2-[2-oxo-2-(2,4,4-trimethylpentan-2-yloxyperoxy)ethoxy]ethaneperoxoate has a molecular weight of 422.52 g/mol, XLogP of 4.25, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylpentan-2-yloxy 2-[2-oxo-2-(2,4,4-trimethylpentan-2-yloxyperoxy)ethoxy]ethaneperoxoate is sourced from PubChem (CID 161135597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).