dodecane;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane

C25H54O4 — CID 88920486

IUPACdodecane;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane
SMILESCCC(C)(C)OOC(C)(C)OOC(C)(C)CC.CCCCCCCCCCCC
InChIInChI=1S/C13H28O4.C12H26/c1-9-11(3,4)14-16-13(7,8)17-15-12(5,6)10-2;1-3-5-7-9-11-12-10-8-6-4-2/h9-10H2,1-8H3;3-12H2,1-2H3
InChIKeyWDHQCVSKZVTLQD-UHFFFAOYSA-N
MW418.70 g/mol
LogP8.92
Rot. Bonds17

About dodecane;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane

dodecane;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane (PubChem CID 88920486) has the molecular formula C25H54O4 and a molecular weight of 418.70 g/mol. Its IUPAC name is dodecane;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane.

Molecular Properties

Compound Namedodecane;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane
PubChem CID88920486
Molecular FormulaC25H54O4
Molecular Weight418.70 g/mol
Exact Mass418.40
IUPAC Namedodecane;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane
SMILESCCC(C)(C)OOC(C)(C)OOC(C)(C)CC.CCCCCCCCCCCC
InChIInChI=1S/C13H28O4.C12H26/c1-9-11(3,4)14-16-13(7,8)17-15-12(5,6)10-2;1-3-5-7-9-11-12-10-8-6-4-2/h9-10H2,1-8H3;3-12H2,1-2H3
InChIKeyWDHQCVSKZVTLQD-UHFFFAOYSA-N
XLogP8.92
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.70
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of dodecane;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane?
The IUPAC name of dodecane;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane (CID 88920486) is dodecane;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane.
What is the SMILES notation for dodecane;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane?
The canonical SMILES for dodecane;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane is CCC(C)(C)OOC(C)(C)OOC(C)(C)CC.CCCCCCCCCCCC.
What is the InChIKey of dodecane;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane?
The InChIKey is WDHQCVSKZVTLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O4.C12H26/c1-9-11(3,4)14-16-13(7,8)17-15-12(5,6)10-2;1-3-5-7-9-11-12-10-8-6-4-2/h9-10H2,1-8H3;3-12H2,1-2H3.
What are the key properties of dodecane;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane?
dodecane;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane has a molecular weight of 418.70 g/mol, XLogP of 8.92, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane;2-methyl-2-[2-(2-methylbutan-2-ylperoxy)propan-2-ylperoxy]butane is sourced from PubChem (CID 88920486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).