2-methylbutan-2-yl 2-methylpropaneperoxoate

C9H18O3 — CID 54000649

IUPAC2-methylbutan-2-yl 2-methylpropaneperoxoate
SMILESCCC(C)(C)OOC(=O)C(C)C
InChIInChI=1S/C9H18O3/c1-6-9(4,5)12-11-8(10)7(2)3/h7H,6H2,1-5H3
InChIKeyKLILDKXSRNDFKB-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.31
Rot. Bonds4

About 2-methylbutan-2-yl 2-methylpropaneperoxoate

2-methylbutan-2-yl 2-methylpropaneperoxoate (PubChem CID 54000649) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-methylbutan-2-yl 2-methylpropaneperoxoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 2-methylpropaneperoxoate
PubChem CID54000649
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name2-methylbutan-2-yl 2-methylpropaneperoxoate
SMILESCCC(C)(C)OOC(=O)C(C)C
InChIInChI=1S/C9H18O3/c1-6-9(4,5)12-11-8(10)7(2)3/h7H,6H2,1-5H3
InChIKeyKLILDKXSRNDFKB-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.31
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

tert-butyl 2-methylpropaneperoxoate
CID 160633746
[2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate
CID 90779876
3-methylpentan-3-yl 2-methylpropanoate
CID 59491986
2-methylbutan-2-yl 2-chloro-2-oxoethaneperoxoate
CID 139785332
2-methylbutan-2-yl 4-(2-methylbutan-2-ylperoxy)-4-oxobutanoate
CID 139936835
2-methylbutan-2-yl 2-chloropropanoate
CID 523714
4-amino-2,4-dimethylhexan-3-one
CID 116590206
2,3-dimethylbutan-2-yloxy 2-methylpropaneperoxoate
CID 89427724
[(2S)-2-ethylhexyl] 2-methylbutan-2-yloxy carbonate
CID 98090545
methanol;2-methyl-2-(2-methylbutan-2-yloxy)butane;propan-2-ol
CID 137497560
[3-methyl-2-(2-methylpropanoyloxy)butan-2-yl] 2-methylpropanoate
CID 19901577
bis(2-methylbutan-2-yl) 2-aminopropanedioate
CID 141226339

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 2-methylpropaneperoxoate?
The IUPAC name of 2-methylbutan-2-yl 2-methylpropaneperoxoate (CID 54000649) is 2-methylbutan-2-yl 2-methylpropaneperoxoate.
What is the SMILES notation for 2-methylbutan-2-yl 2-methylpropaneperoxoate?
The canonical SMILES for 2-methylbutan-2-yl 2-methylpropaneperoxoate is CCC(C)(C)OOC(=O)C(C)C.
What is the InChIKey of 2-methylbutan-2-yl 2-methylpropaneperoxoate?
The InChIKey is KLILDKXSRNDFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-6-9(4,5)12-11-8(10)7(2)3/h7H,6H2,1-5H3.
What are the key properties of 2-methylbutan-2-yl 2-methylpropaneperoxoate?
2-methylbutan-2-yl 2-methylpropaneperoxoate has a molecular weight of 174.24 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 2-methylpropaneperoxoate is sourced from PubChem (CID 54000649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).