3,3-bis(2-methylbutan-2-ylperoxy)butyl acetate

C16H32O6 — CID 176900020

IUPAC3,3-bis(2-methylbutan-2-ylperoxy)butyl acetate
SMILESCCC(C)(C)OOC(C)(CCOC(C)=O)OOC(C)(C)CC
InChIInChI=1S/C16H32O6/c1-9-14(4,5)19-21-16(8,11-12-18-13(3)17)22-20-15(6,7)10-2/h9-12H2,1-8H3
InChIKeyCPFSVASIQGBGSK-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.93
Rot. Bonds11

About 3,3-bis(2-methylbutan-2-ylperoxy)butyl acetate

3,3-bis(2-methylbutan-2-ylperoxy)butyl acetate (PubChem CID 176900020) has the molecular formula C16H32O6 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3,3-bis(2-methylbutan-2-ylperoxy)butyl acetate.

Molecular Properties

Compound Name3,3-bis(2-methylbutan-2-ylperoxy)butyl acetate
PubChem CID176900020
Molecular FormulaC16H32O6
Molecular Weight320.43 g/mol
Exact Mass320.22
IUPAC Name3,3-bis(2-methylbutan-2-ylperoxy)butyl acetate
SMILESCCC(C)(C)OOC(C)(CCOC(C)=O)OOC(C)(C)CC
InChIInChI=1S/C16H32O6/c1-9-14(4,5)19-21-16(8,11-12-18-13(3)17)22-20-15(6,7)10-2/h9-12H2,1-8H3
InChIKeyCPFSVASIQGBGSK-UHFFFAOYSA-N
XLogP3.93
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate
CID 23506147
acetic acid;(3-methoxy-3-methylbutyl) acetate
CID 162329695
4,4-dimethylhexyl acetate
CID 90020632
ethane-1,2-diol;(3-methoxy-3-methylbutyl) acetate
CID 146356038
3,3,3-trichloropropyl acetate
CID 14970937
4,4-diethylhexyl acetate
CID 150852527
7,7-diethylnonyl acetate
CID 161418665
propyl acetate;hydrate
CID 122690555
2-(2-methylbutan-2-yloxysilyl)ethylsilyl acetate
CID 175297361
(2-ethyl-2-hydroxypentyl) acetate
CID 88749584
2-methylbutan-2-yl 2-methylpropaneperoxoate
CID 54000649
(3-ethyl-3-phenylpentyl) acetate
CID 142276896

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2-methylbutan-2-ylperoxy)butyl acetate?
The IUPAC name of 3,3-bis(2-methylbutan-2-ylperoxy)butyl acetate (CID 176900020) is 3,3-bis(2-methylbutan-2-ylperoxy)butyl acetate.
What is the SMILES notation for 3,3-bis(2-methylbutan-2-ylperoxy)butyl acetate?
The canonical SMILES for 3,3-bis(2-methylbutan-2-ylperoxy)butyl acetate is CCC(C)(C)OOC(C)(CCOC(C)=O)OOC(C)(C)CC.
What is the InChIKey of 3,3-bis(2-methylbutan-2-ylperoxy)butyl acetate?
The InChIKey is CPFSVASIQGBGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O6/c1-9-14(4,5)19-21-16(8,11-12-18-13(3)17)22-20-15(6,7)10-2/h9-12H2,1-8H3.
What are the key properties of 3,3-bis(2-methylbutan-2-ylperoxy)butyl acetate?
3,3-bis(2-methylbutan-2-ylperoxy)butyl acetate has a molecular weight of 320.43 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2-methylbutan-2-ylperoxy)butyl acetate is sourced from PubChem (CID 176900020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).