tert-butyl 2,2-dimethylpropaneperoxoate;7,7-dimethyl-2-(2,4,4-trimethylpentan-2-yl)octaneperoxoic acid

C27H54O6 — CID 160505791

IUPACtert-butyl 2,2-dimethylpropaneperoxoate;7,7-dimethyl-2-(2,4,4-trimethylpentan-2-yl)octaneperoxoic acid
SMILESCC(C)(C)CCCCC(C(=O)OO)C(C)(C)CC(C)(C)C.CC(C)(C)OOC(=O)C(C)(C)C
InChIInChI=1S/C18H36O3.C9H18O3/c1-16(2,3)12-10-9-11-14(15(19)21-20)18(7,8)13-17(4,5)6;1-8(2,3)7(10)11-12-9(4,5)6/h14,20H,9-13H2,1-8H3;1-6H3
InChIKeyQSJPTWOGLOAAOE-UHFFFAOYSA-N
MW474.72 g/mol
LogP7.99
Rot. Bonds8

About tert-butyl 2,2-dimethylpropaneperoxoate;7,7-dimethyl-2-(2,4,4-trimethylpentan-2-yl)octaneperoxoic acid

tert-butyl 2,2-dimethylpropaneperoxoate;7,7-dimethyl-2-(2,4,4-trimethylpentan-2-yl)octaneperoxoic acid (PubChem CID 160505791) has the molecular formula C27H54O6 and a molecular weight of 474.72 g/mol. Its IUPAC name is tert-butyl 2,2-dimethylpropaneperoxoate;7,7-dimethyl-2-(2,4,4-trimethylpentan-2-yl)octaneperoxoic acid.

Molecular Properties

Compound Nametert-butyl 2,2-dimethylpropaneperoxoate;7,7-dimethyl-2-(2,4,4-trimethylpentan-2-yl)octaneperoxoic acid
PubChem CID160505791
Molecular FormulaC27H54O6
Molecular Weight474.72 g/mol
Exact Mass474.39
IUPAC Nametert-butyl 2,2-dimethylpropaneperoxoate;7,7-dimethyl-2-(2,4,4-trimethylpentan-2-yl)octaneperoxoic acid
SMILESCC(C)(C)CCCCC(C(=O)OO)C(C)(C)CC(C)(C)C.CC(C)(C)OOC(=O)C(C)(C)C
InChIInChI=1S/C18H36O3.C9H18O3/c1-16(2,3)12-10-9-11-14(15(19)21-20)18(7,8)13-17(4,5)6;1-8(2,3)7(10)11-12-9(4,5)6/h14,20H,9-13H2,1-8H3;1-6H3
InChIKeyQSJPTWOGLOAAOE-UHFFFAOYSA-N
XLogP7.99
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.72
LogP ≤ 57.99
H-Bond Donors ≤ 51
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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Related Compounds

7,7-dimethyl-2-(2-phenylpropan-2-yl)octaneperoxoic acid
CID 23366565
(2-methylpropan-2-yl)oxy 7,7-dimethyloctaneperoxoate;(2-methylpropan-2-yl)oxy 2,2-dimethylpropaneperoxoate
CID 87844016
2,3,3,5,5-pentamethylhexaneperoxoic acid
CID 88592568
2-tert-butyl-3,3-dimethylbutaneperoxoic acid;tert-butyl 4,4-dimethylpentaneperoxoate
CID 175704891
(5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate
CID 102394219
ditert-butyl 2-methyl-2-pentylpropanediperoxoate
CID 101280574
2,2-ditert-butyl-7,7-dimethyloctaneperoxoic acid
CID 172733047
(2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate
CID 141059221
ditert-butyl 2-hexylpropanediperoxoate
CID 101280568
dipotassium;2-(6,6-dimethylheptyl)propanedioate
CID 140613543
CID 172713321
CID 172713321
5-butyl-2-tert-butylperoxydodecaneperoxoic acid
CID 172761427

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethylpropaneperoxoate;7,7-dimethyl-2-(2,4,4-trimethylpentan-2-yl)octaneperoxoic acid?
The IUPAC name of tert-butyl 2,2-dimethylpropaneperoxoate;7,7-dimethyl-2-(2,4,4-trimethylpentan-2-yl)octaneperoxoic acid (CID 160505791) is tert-butyl 2,2-dimethylpropaneperoxoate;7,7-dimethyl-2-(2,4,4-trimethylpentan-2-yl)octaneperoxoic acid.
What is the SMILES notation for tert-butyl 2,2-dimethylpropaneperoxoate;7,7-dimethyl-2-(2,4,4-trimethylpentan-2-yl)octaneperoxoic acid?
The canonical SMILES for tert-butyl 2,2-dimethylpropaneperoxoate;7,7-dimethyl-2-(2,4,4-trimethylpentan-2-yl)octaneperoxoic acid is CC(C)(C)CCCCC(C(=O)OO)C(C)(C)CC(C)(C)C.CC(C)(C)OOC(=O)C(C)(C)C.
What is the InChIKey of tert-butyl 2,2-dimethylpropaneperoxoate;7,7-dimethyl-2-(2,4,4-trimethylpentan-2-yl)octaneperoxoic acid?
The InChIKey is QSJPTWOGLOAAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3.C9H18O3/c1-16(2,3)12-10-9-11-14(15(19)21-20)18(7,8)13-17(4,5)6;1-8(2,3)7(10)11-12-9(4,5)6/h14,20H,9-13H2,1-8H3;1-6H3.
What are the key properties of tert-butyl 2,2-dimethylpropaneperoxoate;7,7-dimethyl-2-(2,4,4-trimethylpentan-2-yl)octaneperoxoic acid?
tert-butyl 2,2-dimethylpropaneperoxoate;7,7-dimethyl-2-(2,4,4-trimethylpentan-2-yl)octaneperoxoic acid has a molecular weight of 474.72 g/mol, XLogP of 7.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethylpropaneperoxoate;7,7-dimethyl-2-(2,4,4-trimethylpentan-2-yl)octaneperoxoic acid is sourced from PubChem (CID 160505791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).