2,4-dimethyl-3,3-bis(2-methylbutan-2-ylperoxy)pentane

C17H36O4 — CID 139945228

IUPAC2,4-dimethyl-3,3-bis(2-methylbutan-2-ylperoxy)pentane
SMILESCCC(C)(C)OOC(OOC(C)(C)CC)(C(C)C)C(C)C
InChIInChI=1S/C17H36O4/c1-11-15(7,8)18-20-17(13(3)4,14(5)6)21-19-16(9,10)12-2/h13-14H,11-12H2,1-10H3
InChIKeyNXTSHXPOPHDVCQ-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.27
Rot. Bonds10

About 2,4-dimethyl-3,3-bis(2-methylbutan-2-ylperoxy)pentane

2,4-dimethyl-3,3-bis(2-methylbutan-2-ylperoxy)pentane (PubChem CID 139945228) has the molecular formula C17H36O4 and a molecular weight of 304.47 g/mol. Its IUPAC name is 2,4-dimethyl-3,3-bis(2-methylbutan-2-ylperoxy)pentane.

Molecular Properties

Compound Name2,4-dimethyl-3,3-bis(2-methylbutan-2-ylperoxy)pentane
PubChem CID139945228
Molecular FormulaC17H36O4
Molecular Weight304.47 g/mol
Exact Mass304.26
IUPAC Name2,4-dimethyl-3,3-bis(2-methylbutan-2-ylperoxy)pentane
SMILESCCC(C)(C)OOC(OOC(C)(C)CC)(C(C)C)C(C)C
InChIInChI=1S/C17H36O4/c1-11-15(7,8)18-20-17(13(3)4,14(5)6)21-19-16(9,10)12-2/h13-14H,11-12H2,1-10H3
InChIKeyNXTSHXPOPHDVCQ-UHFFFAOYSA-N
XLogP5.27
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,3,4,4,5,6-hexamethyl-2,6-bis(2-methylbutan-2-ylperoxy)heptane
CID 6451505
dodecane;2-methyl-2-(2-methylbutan-2-ylperoxy)butane
CID 159573008
2-methyl-2,5-bis(2-methylbutan-2-ylperoxy)hexane
CID 154640882
2-methyl-2-[3-(2-methylbutan-2-yloxy)butan-2-yloxy]butane
CID 155274945
1-tert-butylperoxy-2-methyl-2-(2-methylbutan-2-ylperoxy)butane
CID 150893790
2-methylbutan-2-yl 2-methylpropaneperoxoate
CID 54000649
2,2,4-trimethyl-4-[2-methyl-3-(2,4,4-trimethylpentan-2-ylperoxy)pentan-3-yl]peroxypentane
CID 139956856
3-methyl-3-(3-methylpentan-3-ylperoxy)pentane
CID 19875132
methanol;2-methyl-2-(2-methylbutan-2-yloxy)butane;propan-2-ol
CID 137497560
1-(2-methylbutan-2-yloxy)ethanamine
CID 23371049
3,3-diethoxy-2,4-dimethylpentane
CID 11788732
1-(2-methylbutan-2-ylperoxy)butan-1-ol
CID 141073486

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3,3-bis(2-methylbutan-2-ylperoxy)pentane?
The IUPAC name of 2,4-dimethyl-3,3-bis(2-methylbutan-2-ylperoxy)pentane (CID 139945228) is 2,4-dimethyl-3,3-bis(2-methylbutan-2-ylperoxy)pentane.
What is the SMILES notation for 2,4-dimethyl-3,3-bis(2-methylbutan-2-ylperoxy)pentane?
The canonical SMILES for 2,4-dimethyl-3,3-bis(2-methylbutan-2-ylperoxy)pentane is CCC(C)(C)OOC(OOC(C)(C)CC)(C(C)C)C(C)C.
What is the InChIKey of 2,4-dimethyl-3,3-bis(2-methylbutan-2-ylperoxy)pentane?
The InChIKey is NXTSHXPOPHDVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O4/c1-11-15(7,8)18-20-17(13(3)4,14(5)6)21-19-16(9,10)12-2/h13-14H,11-12H2,1-10H3.
What are the key properties of 2,4-dimethyl-3,3-bis(2-methylbutan-2-ylperoxy)pentane?
2,4-dimethyl-3,3-bis(2-methylbutan-2-ylperoxy)pentane has a molecular weight of 304.47 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3,3-bis(2-methylbutan-2-ylperoxy)pentane is sourced from PubChem (CID 139945228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).