2,2,3,3-tetramethylbutaneperoxoate

C8H15O3- — CID 53446645

IUPAC2,2,3,3-tetramethylbutaneperoxoate
SMILESCC(C)(C)C(C)(C)C(=O)O[O-]
InChIInChI=1S/C8H16O3/c1-7(2,3)8(4,5)6(9)11-10/h10H,1-5H3/p-1
InChIKeyVJJCQJYZFBGHNY-UHFFFAOYSA-M
MW159.20 g/mol
LogP0.88
Rot. Bonds1

About 2,2,3,3-tetramethylbutaneperoxoate

2,2,3,3-tetramethylbutaneperoxoate (PubChem CID 53446645) has the molecular formula C8H15O3- and a molecular weight of 159.20 g/mol. Its IUPAC name is 2,2,3,3-tetramethylbutaneperoxoate.

Molecular Properties

Compound Name2,2,3,3-tetramethylbutaneperoxoate
PubChem CID53446645
Molecular FormulaC8H15O3-
Molecular Weight159.20 g/mol
Exact Mass159.10
IUPAC Name2,2,3,3-tetramethylbutaneperoxoate
SMILESCC(C)(C)C(C)(C)C(=O)O[O-]
InChIInChI=1S/C8H16O3/c1-7(2,3)8(4,5)6(9)11-10/h10H,1-5H3/p-1
InChIKeyVJJCQJYZFBGHNY-UHFFFAOYSA-M
XLogP0.88
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.20
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phosphanyl 2,2,3,3-tetramethylbutanoate
CID 141485213
2,2-dimethylbutaneperoxoate
CID 171460044
butyl 2,2,3,3-tetramethylbutanoate;ethane
CID 144536204
2-[methyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]amino]ethyl 2,2,3,3-tetramethylbutanoate
CID 20759309
2-cyanoethyl 2,2,3,3-tetramethylbutanoate
CID 20593685
butanoyl 2,2,3,3-tetramethylbutanoate;butanoyl 2,2,3-trimethylbutanoate
CID 175379550
(2,3,4,5,6-pentabromophenyl)methyl 2,2,3,3-tetramethylbutanoate
CID 154991373
2-(4-methylcyclohexyl)propan-2-yl 2,2,3,3-tetramethylbutanoate
CID 143746498
2-formyloxy-3-(2,2,3,3-tetramethylbutanoyloxy)butanedioic acid
CID 134244185
4-oxo-4-[2-(2,2,3,3-tetramethylbutanoyloxy)ethoxy]butanoic acid
CID 146297894
2,4,4,5,5-pentamethylhexan-3-one
CID 12642535
methyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 12696477

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetramethylbutaneperoxoate?
The IUPAC name of 2,2,3,3-tetramethylbutaneperoxoate (CID 53446645) is 2,2,3,3-tetramethylbutaneperoxoate.
What is the SMILES notation for 2,2,3,3-tetramethylbutaneperoxoate?
The canonical SMILES for 2,2,3,3-tetramethylbutaneperoxoate is CC(C)(C)C(C)(C)C(=O)O[O-].
What is the InChIKey of 2,2,3,3-tetramethylbutaneperoxoate?
The InChIKey is VJJCQJYZFBGHNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O3/c1-7(2,3)8(4,5)6(9)11-10/h10H,1-5H3/p-1.
What are the key properties of 2,2,3,3-tetramethylbutaneperoxoate?
2,2,3,3-tetramethylbutaneperoxoate has a molecular weight of 159.20 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetramethylbutaneperoxoate is sourced from PubChem (CID 53446645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).