1,6-bis(2-methylpentan-2-ylperoxy)hexane;hexane

C24H52O4 — CID 174921786

IUPAC1,6-bis(2-methylpentan-2-ylperoxy)hexane;hexane
SMILESCCCC(C)(C)OOCCCCCCOOC(C)(C)CCC.CCCCCC
InChIInChI=1S/C18H38O4.C6H14/c1-7-13-17(3,4)21-19-15-11-9-10-12-16-20-22-18(5,6)14-8-2;1-3-5-6-4-2/h7-16H2,1-6H3;3-6H2,1-2H3
InChIKeyKVSKFRCCHOZHTH-UHFFFAOYSA-N
MW404.68 g/mol
LogP8.19
Rot. Bonds18

About 1,6-bis(2-methylpentan-2-ylperoxy)hexane;hexane

1,6-bis(2-methylpentan-2-ylperoxy)hexane;hexane (PubChem CID 174921786) has the molecular formula C24H52O4 and a molecular weight of 404.68 g/mol. Its IUPAC name is 1,6-bis(2-methylpentan-2-ylperoxy)hexane;hexane.

Molecular Properties

Compound Name1,6-bis(2-methylpentan-2-ylperoxy)hexane;hexane
PubChem CID174921786
Molecular FormulaC24H52O4
Molecular Weight404.68 g/mol
Exact Mass404.39
IUPAC Name1,6-bis(2-methylpentan-2-ylperoxy)hexane;hexane
SMILESCCCC(C)(C)OOCCCCCCOOC(C)(C)CCC.CCCCCC
InChIInChI=1S/C18H38O4.C6H14/c1-7-13-17(3,4)21-19-15-11-9-10-12-16-20-22-18(5,6)14-8-2;1-3-5-6-4-2/h7-16H2,1-6H3;3-6H2,1-2H3
InChIKeyKVSKFRCCHOZHTH-UHFFFAOYSA-N
XLogP8.19
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-octylperoxynonane
CID 151564626
2-methyl-2-(2-methylpentan-2-ylperoxy)pentane
CID 10910592
2-dodecoxy-2-methyltetradecane
CID 158074564
1-tert-butylperoxyhexane;sulfino hydrogen sulfite
CID 175112722
1-pentylperoxypentane;sulfane
CID 174916685
2-methyl-2-(2-methylpentan-2-ylperoxy)nonadec-3-yne
CID 3723469
1-butylperoxyperoxynonane
CID 90169675
1-methylperoxydecane
CID 20726912
1-methylperoxydocosane
CID 173387093
1-butoxyperoxynonane
CID 90110144
dodecane;2-methyl-2-(2-methylbutan-2-ylperoxy)butane
CID 159573008
1-(2-methylbutan-2-yloxy)tetradecane
CID 86191698

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(2-methylpentan-2-ylperoxy)hexane;hexane?
The IUPAC name of 1,6-bis(2-methylpentan-2-ylperoxy)hexane;hexane (CID 174921786) is 1,6-bis(2-methylpentan-2-ylperoxy)hexane;hexane.
What is the SMILES notation for 1,6-bis(2-methylpentan-2-ylperoxy)hexane;hexane?
The canonical SMILES for 1,6-bis(2-methylpentan-2-ylperoxy)hexane;hexane is CCCC(C)(C)OOCCCCCCOOC(C)(C)CCC.CCCCCC.
What is the InChIKey of 1,6-bis(2-methylpentan-2-ylperoxy)hexane;hexane?
The InChIKey is KVSKFRCCHOZHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O4.C6H14/c1-7-13-17(3,4)21-19-15-11-9-10-12-16-20-22-18(5,6)14-8-2;1-3-5-6-4-2/h7-16H2,1-6H3;3-6H2,1-2H3.
What are the key properties of 1,6-bis(2-methylpentan-2-ylperoxy)hexane;hexane?
1,6-bis(2-methylpentan-2-ylperoxy)hexane;hexane has a molecular weight of 404.68 g/mol, XLogP of 8.19, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(2-methylpentan-2-ylperoxy)hexane;hexane is sourced from PubChem (CID 174921786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).