1,1-bis(butylperoxy)-2,5-dimethylhexane

C16H34O4 — CID 87997374

IUPAC1,1-bis(butylperoxy)-2,5-dimethylhexane
SMILESCCCCOOC(OOCCCC)C(C)CCC(C)C
InChIInChI=1S/C16H34O4/c1-6-8-12-17-19-16(20-18-13-9-7-2)15(5)11-10-14(3)4/h14-16H,6-13H2,1-5H3
InChIKeyDRCQTTUWONUIHW-UHFFFAOYSA-N
MW290.44 g/mol
LogP4.88
Rot. Bonds14

About 1,1-bis(butylperoxy)-2,5-dimethylhexane

1,1-bis(butylperoxy)-2,5-dimethylhexane (PubChem CID 87997374) has the molecular formula C16H34O4 and a molecular weight of 290.44 g/mol. Its IUPAC name is 1,1-bis(butylperoxy)-2,5-dimethylhexane.

Molecular Properties

Compound Name1,1-bis(butylperoxy)-2,5-dimethylhexane
PubChem CID87997374
Molecular FormulaC16H34O4
Molecular Weight290.44 g/mol
Exact Mass290.25
IUPAC Name1,1-bis(butylperoxy)-2,5-dimethylhexane
SMILESCCCCOOC(OOCCCC)C(C)CCC(C)C
InChIInChI=1S/C16H34O4/c1-6-8-12-17-19-16(20-18-13-9-7-2)15(5)11-10-14(3)4/h14-16H,6-13H2,1-5H3
InChIKeyDRCQTTUWONUIHW-UHFFFAOYSA-N
XLogP4.88
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 54.88
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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Related Compounds

2,5-dimethyl-1,1-bis(prop-2-enylperoxy)hexane
CID 19816382
(5S,6R)-2,5,6-trimethyldecane
CID 154723790
1-[2-(2-butoxyethoxy)ethoxy]-3-methylbutane
CID 88620736
1-(3-methylbutylperoxy)hexane
CID 87872309
1-butylperoxy-2-methylpropan-1-ol
CID 87410988
1-butylperoxybutane
CID 159275797
2,2-dimethyl-1-(3-methylbutoxy)-1-pentylperoxypropane
CID 150071056
5-butoxyperoxydecane
CID 90111199
1-butylperoxy-1-hydroperoxybutane
CID 174403349
1,1-bis(tert-butylperoxy)-2-methylhexane
CID 22184035
2-butylperoxypropane-1,3-diol
CID 87926197
1-butylperoxybutane;hydrate
CID 158567350

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(butylperoxy)-2,5-dimethylhexane?
The IUPAC name of 1,1-bis(butylperoxy)-2,5-dimethylhexane (CID 87997374) is 1,1-bis(butylperoxy)-2,5-dimethylhexane.
What is the SMILES notation for 1,1-bis(butylperoxy)-2,5-dimethylhexane?
The canonical SMILES for 1,1-bis(butylperoxy)-2,5-dimethylhexane is CCCCOOC(OOCCCC)C(C)CCC(C)C.
What is the InChIKey of 1,1-bis(butylperoxy)-2,5-dimethylhexane?
The InChIKey is DRCQTTUWONUIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O4/c1-6-8-12-17-19-16(20-18-13-9-7-2)15(5)11-10-14(3)4/h14-16H,6-13H2,1-5H3.
What are the key properties of 1,1-bis(butylperoxy)-2,5-dimethylhexane?
1,1-bis(butylperoxy)-2,5-dimethylhexane has a molecular weight of 290.44 g/mol, XLogP of 4.88, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(butylperoxy)-2,5-dimethylhexane is sourced from PubChem (CID 87997374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).