2-methylbutan-2-yl 4-(2-methylbutan-2-ylperoxy)-4-oxobutanoate

C14H26O5 — CID 139936835

IUPAC2-methylbutan-2-yl 4-(2-methylbutan-2-ylperoxy)-4-oxobutanoate
SMILESCCC(C)(C)OOC(=O)CCC(=O)OC(C)(C)CC
InChIInChI=1S/C14H26O5/c1-7-13(3,4)17-11(15)9-10-12(16)18-19-14(5,6)8-2/h7-10H2,1-6H3
InChIKeyLNBILZFZGBKWGB-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.16
Rot. Bonds8

About 2-methylbutan-2-yl 4-(2-methylbutan-2-ylperoxy)-4-oxobutanoate

2-methylbutan-2-yl 4-(2-methylbutan-2-ylperoxy)-4-oxobutanoate (PubChem CID 139936835) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-(2-methylbutan-2-ylperoxy)-4-oxobutanoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-(2-methylbutan-2-ylperoxy)-4-oxobutanoate
PubChem CID139936835
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Name2-methylbutan-2-yl 4-(2-methylbutan-2-ylperoxy)-4-oxobutanoate
SMILESCCC(C)(C)OOC(=O)CCC(=O)OC(C)(C)CC
InChIInChI=1S/C14H26O5/c1-7-13(3,4)17-11(15)9-10-12(16)18-19-14(5,6)8-2/h7-10H2,1-6H3
InChIKeyLNBILZFZGBKWGB-UHFFFAOYSA-N
XLogP3.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-methylbutan-2-yl 3-(2-methylbutan-2-ylperoxy)but-3-enoate
CID 23405314
4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid
CID 20776605
2-methylbutan-2-yl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]peroxyacetate
CID 141485215
2-methylbutan-2-yl 3-acetamidopropanoate
CID 134215822
bis(3-methylpentan-3-yl) butanedioate
CID 141267008
bis(2-methylbutan-2-yl) 2-(2-methylbutan-2-ylperoxymethyl)butanedioate
CID 58846952
2-methylbutan-2-yl 2-(2-methylbutan-2-yloxy)acetate
CID 140993287
4-[5-(2-methylbutan-2-yloxy)-5-oxopentoxy]-4-oxobutanoic acid
CID 59270037
2-methylbutan-2-yl 7-amino-7-methyloctanoate
CID 163421014
2-methylbutan-2-yl 2-(methylamino)acetate
CID 134215865
2-methylbutan-2-yl 2-chloro-2-oxoethaneperoxoate
CID 139785332
2-methylbutan-2-yl 2-methylpropaneperoxoate
CID 54000649

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 4-(2-methylbutan-2-ylperoxy)-4-oxobutanoate?
The IUPAC name of 2-methylbutan-2-yl 4-(2-methylbutan-2-ylperoxy)-4-oxobutanoate (CID 139936835) is 2-methylbutan-2-yl 4-(2-methylbutan-2-ylperoxy)-4-oxobutanoate.
What is the SMILES notation for 2-methylbutan-2-yl 4-(2-methylbutan-2-ylperoxy)-4-oxobutanoate?
The canonical SMILES for 2-methylbutan-2-yl 4-(2-methylbutan-2-ylperoxy)-4-oxobutanoate is CCC(C)(C)OOC(=O)CCC(=O)OC(C)(C)CC.
What is the InChIKey of 2-methylbutan-2-yl 4-(2-methylbutan-2-ylperoxy)-4-oxobutanoate?
The InChIKey is LNBILZFZGBKWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-7-13(3,4)17-11(15)9-10-12(16)18-19-14(5,6)8-2/h7-10H2,1-6H3.
What are the key properties of 2-methylbutan-2-yl 4-(2-methylbutan-2-ylperoxy)-4-oxobutanoate?
2-methylbutan-2-yl 4-(2-methylbutan-2-ylperoxy)-4-oxobutanoate has a molecular weight of 274.36 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4-(2-methylbutan-2-ylperoxy)-4-oxobutanoate is sourced from PubChem (CID 139936835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).