bis(2-methylbutan-2-yl) 2-(2-methylbutan-2-ylperoxymethyl)butanedioate

C20H38O6 — CID 58846952

IUPACbis(2-methylbutan-2-yl) 2-(2-methylbutan-2-ylperoxymethyl)butanedioate
SMILESCCC(C)(C)OOCC(CC(=O)OC(C)(C)CC)C(=O)OC(C)(C)CC
InChIInChI=1S/C20H38O6/c1-10-18(4,5)24-16(21)13-15(14-23-26-20(8,9)12-3)17(22)25-19(6,7)11-2/h15H,10-14H2,1-9H3
InChIKeyLXQZPGSWUREOFC-UHFFFAOYSA-N
MW374.52 g/mol
LogP4.59
Rot. Bonds12

About bis(2-methylbutan-2-yl) 2-(2-methylbutan-2-ylperoxymethyl)butanedioate

bis(2-methylbutan-2-yl) 2-(2-methylbutan-2-ylperoxymethyl)butanedioate (PubChem CID 58846952) has the molecular formula C20H38O6 and a molecular weight of 374.52 g/mol. Its IUPAC name is bis(2-methylbutan-2-yl) 2-(2-methylbutan-2-ylperoxymethyl)butanedioate.

Molecular Properties

Compound Namebis(2-methylbutan-2-yl) 2-(2-methylbutan-2-ylperoxymethyl)butanedioate
PubChem CID58846952
Molecular FormulaC20H38O6
Molecular Weight374.52 g/mol
Exact Mass374.27
IUPAC Namebis(2-methylbutan-2-yl) 2-(2-methylbutan-2-ylperoxymethyl)butanedioate
SMILESCCC(C)(C)OOCC(CC(=O)OC(C)(C)CC)C(=O)OC(C)(C)CC
InChIInChI=1S/C20H38O6/c1-10-18(4,5)24-16(21)13-15(14-23-26-20(8,9)12-3)17(22)25-19(6,7)11-2/h15H,10-14H2,1-9H3
InChIKeyLXQZPGSWUREOFC-UHFFFAOYSA-N
XLogP4.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]peroxyacetate
CID 141485215
2-methylbutan-2-yl 4-(2-methylbutan-2-ylperoxy)-4-oxobutanoate
CID 139936835
bis(2-methylbutan-2-yl) 2-aminopropanedioate
CID 141226339
2-methylbutan-2-yl 2-chloropropanoate
CID 523714
2-methylbutan-2-yl 3-(2-methylbutan-2-ylperoxy)but-3-enoate
CID 23405314
2-methylbutan-2-yl 2-methylpropaneperoxoate
CID 54000649
2-methylbutan-2-yl 2-(2-methylbutan-2-yloxy)acetate
CID 140993287
methanediol;2-methylbutan-2-yl (3R,5S)-3-ethyl-5-(hydroxymethyl)heptanoate;propane
CID 142102526
2-methylbutan-2-yl 2-(methylamino)acetate
CID 134215865
2-methylbutan-2-yl 5-(carboniodidoylamino)-3-hydroxy-5-oxopentanoate
CID 139310604
2-methylbutan-2-yl (2S)-2-cyano-2-iodoacetate
CID 89201162
tert-butyl (3R)-3-(methoxymethyl)-4-oxopentanoate
CID 162016837

Frequently Asked Questions

What is the IUPAC name of bis(2-methylbutan-2-yl) 2-(2-methylbutan-2-ylperoxymethyl)butanedioate?
The IUPAC name of bis(2-methylbutan-2-yl) 2-(2-methylbutan-2-ylperoxymethyl)butanedioate (CID 58846952) is bis(2-methylbutan-2-yl) 2-(2-methylbutan-2-ylperoxymethyl)butanedioate.
What is the SMILES notation for bis(2-methylbutan-2-yl) 2-(2-methylbutan-2-ylperoxymethyl)butanedioate?
The canonical SMILES for bis(2-methylbutan-2-yl) 2-(2-methylbutan-2-ylperoxymethyl)butanedioate is CCC(C)(C)OOCC(CC(=O)OC(C)(C)CC)C(=O)OC(C)(C)CC.
What is the InChIKey of bis(2-methylbutan-2-yl) 2-(2-methylbutan-2-ylperoxymethyl)butanedioate?
The InChIKey is LXQZPGSWUREOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O6/c1-10-18(4,5)24-16(21)13-15(14-23-26-20(8,9)12-3)17(22)25-19(6,7)11-2/h15H,10-14H2,1-9H3.
What are the key properties of bis(2-methylbutan-2-yl) 2-(2-methylbutan-2-ylperoxymethyl)butanedioate?
bis(2-methylbutan-2-yl) 2-(2-methylbutan-2-ylperoxymethyl)butanedioate has a molecular weight of 374.52 g/mol, XLogP of 4.59, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylbutan-2-yl) 2-(2-methylbutan-2-ylperoxymethyl)butanedioate is sourced from PubChem (CID 58846952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).