2,5-dimethyl-2,5-bis(3-methylbutylperoxy)hexane

C18H38O4 — CID 126622821

IUPAC2,5-dimethyl-2,5-bis(3-methylbutylperoxy)hexane
SMILESCC(C)CCOOC(C)(C)CCC(C)(C)OOCCC(C)C
InChIInChI=1S/C18H38O4/c1-15(2)9-13-19-21-17(5,6)11-12-18(7,8)22-20-14-10-16(3)4/h15-16H,9-14H2,1-8H3
InChIKeyFGPKJXCYRQYQQD-UHFFFAOYSA-N
MW318.50 g/mol
LogP5.31
Rot. Bonds13

About 2,5-dimethyl-2,5-bis(3-methylbutylperoxy)hexane

2,5-dimethyl-2,5-bis(3-methylbutylperoxy)hexane (PubChem CID 126622821) has the molecular formula C18H38O4 and a molecular weight of 318.50 g/mol. Its IUPAC name is 2,5-dimethyl-2,5-bis(3-methylbutylperoxy)hexane.

Molecular Properties

Compound Name2,5-dimethyl-2,5-bis(3-methylbutylperoxy)hexane
PubChem CID126622821
Molecular FormulaC18H38O4
Molecular Weight318.50 g/mol
Exact Mass318.28
IUPAC Name2,5-dimethyl-2,5-bis(3-methylbutylperoxy)hexane
SMILESCC(C)CCOOC(C)(C)CCC(C)(C)OOCCC(C)C
InChIInChI=1S/C18H38O4/c1-15(2)9-13-19-21-17(5,6)11-12-18(7,8)22-20-14-10-16(3)4/h15-16H,9-14H2,1-8H3
InChIKeyFGPKJXCYRQYQQD-UHFFFAOYSA-N
XLogP5.31
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.31
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-(2-methoxypropan-2-ylperoxy)-3-methylbutane
CID 10997577
2,2,5-trimethyl-5-(3-methylbutoxy)hexane
CID 123343377
1-tert-butylperoxy-4-methylpentane
CID 154132694
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
2-(1-hydroperoxy-2-methylpropan-2-yl)peroxy-2,5-dimethylhexane
CID 156888040
2-methyl-2,5-bis(3-methylbutoxy)hexane
CID 90290201
1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane
CID 166562519
3-(chloromethyl)-3,4-dimethyl-1-(3-methylbutoxy)pentane
CID 83152572
2,5-bis(tert-butylperoxy)-2,5,7-trimethyloctane
CID 175767272
1,6-bis(2-methylpentan-2-ylperoxy)hexane;hexane
CID 174921786
3-methyl-3-(3-methylbutoxy)hexane
CID 91309958
4-methyl-4-(3-methylbutoxy)pentanoic acid
CID 89044410

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2,5-bis(3-methylbutylperoxy)hexane?
The IUPAC name of 2,5-dimethyl-2,5-bis(3-methylbutylperoxy)hexane (CID 126622821) is 2,5-dimethyl-2,5-bis(3-methylbutylperoxy)hexane.
What is the SMILES notation for 2,5-dimethyl-2,5-bis(3-methylbutylperoxy)hexane?
The canonical SMILES for 2,5-dimethyl-2,5-bis(3-methylbutylperoxy)hexane is CC(C)CCOOC(C)(C)CCC(C)(C)OOCCC(C)C.
What is the InChIKey of 2,5-dimethyl-2,5-bis(3-methylbutylperoxy)hexane?
The InChIKey is FGPKJXCYRQYQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O4/c1-15(2)9-13-19-21-17(5,6)11-12-18(7,8)22-20-14-10-16(3)4/h15-16H,9-14H2,1-8H3.
What are the key properties of 2,5-dimethyl-2,5-bis(3-methylbutylperoxy)hexane?
2,5-dimethyl-2,5-bis(3-methylbutylperoxy)hexane has a molecular weight of 318.50 g/mol, XLogP of 5.31, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2,5-bis(3-methylbutylperoxy)hexane is sourced from PubChem (CID 126622821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).