2,3-ditert-butylbut-2-enediperoxoic acid

C12H20O6 — CID 54183132

IUPAC2,3-ditert-butylbut-2-enediperoxoic acid
SMILESCC(C)(C)C(C(=O)OO)=C(C(=O)OO)C(C)(C)C
InChIInChI=1S/C12H20O6/c1-11(2,3)7(9(13)17-15)8(10(14)18-16)12(4,5)6/h15-16H,1-6H3
InChIKeyPDGKWPFORZMONB-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.41
Rot. Bonds2

About 2,3-ditert-butylbut-2-enediperoxoic acid

2,3-ditert-butylbut-2-enediperoxoic acid (PubChem CID 54183132) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2,3-ditert-butylbut-2-enediperoxoic acid.

Molecular Properties

Compound Name2,3-ditert-butylbut-2-enediperoxoic acid
PubChem CID54183132
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name2,3-ditert-butylbut-2-enediperoxoic acid
SMILESCC(C)(C)C(C(=O)OO)=C(C(=O)OO)C(C)(C)C
InChIInChI=1S/C12H20O6/c1-11(2,3)7(9(13)17-15)8(10(14)18-16)12(4,5)6/h15-16H,1-6H3
InChIKeyPDGKWPFORZMONB-UHFFFAOYSA-N
XLogP2.41
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-tert-butylpent-2-eneperoxoic acid
CID 163286006
2-chloro-2-methylpropaneperoxoic acid
CID 21313526
2-(2-methylpentan-2-yloxy)-2-oxoethaneperoxoic acid
CID 23227587
tert-butyl hydroxy carbonate
CID 19428429
2-tert-butyl-3-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173195246
2,2-dimethylpropanoic acid
CID 87781698
2-oxo-2-(trioxidanyl)ethaneperoxoic acid
CID 172638693
1-O-tert-butyl 2-O-chloro oxalate
CID 54089590
cyclobutane;2-methylprop-2-eneperoxoic acid
CID 174582061
2-bismuthanyl-2,3-dimethylbutanoic acid;2-methylprop-2-eneperoxoic acid
CID 174895464
tetrakis(2,2-dimethylpropanoic acid);molybdenum
CID 171378141
2,2-dimethylpropanoic acid;lanthanum
CID 160817860

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butylbut-2-enediperoxoic acid?
The IUPAC name of 2,3-ditert-butylbut-2-enediperoxoic acid (CID 54183132) is 2,3-ditert-butylbut-2-enediperoxoic acid.
What is the SMILES notation for 2,3-ditert-butylbut-2-enediperoxoic acid?
The canonical SMILES for 2,3-ditert-butylbut-2-enediperoxoic acid is CC(C)(C)C(C(=O)OO)=C(C(=O)OO)C(C)(C)C.
What is the InChIKey of 2,3-ditert-butylbut-2-enediperoxoic acid?
The InChIKey is PDGKWPFORZMONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-11(2,3)7(9(13)17-15)8(10(14)18-16)12(4,5)6/h15-16H,1-6H3.
What are the key properties of 2,3-ditert-butylbut-2-enediperoxoic acid?
2,3-ditert-butylbut-2-enediperoxoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butylbut-2-enediperoxoic acid is sourced from PubChem (CID 54183132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).