2,2-bis(tert-butylperoxy)-3-methylheptane

C16H34O4 — CID 23362556

IUPAC2,2-bis(tert-butylperoxy)-3-methylheptane
SMILESCCCCC(C)C(C)(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C16H34O4/c1-10-11-12-13(2)16(9,19-17-14(3,4)5)20-18-15(6,7)8/h13H,10-12H2,1-9H3
InChIKeyQXQOIUZWCJIMEY-UHFFFAOYSA-N
MW290.44 g/mol
LogP5.02
Rot. Bonds8

About 2,2-bis(tert-butylperoxy)-3-methylheptane

2,2-bis(tert-butylperoxy)-3-methylheptane (PubChem CID 23362556) has the molecular formula C16H34O4 and a molecular weight of 290.44 g/mol. Its IUPAC name is 2,2-bis(tert-butylperoxy)-3-methylheptane.

Molecular Properties

Compound Name2,2-bis(tert-butylperoxy)-3-methylheptane
PubChem CID23362556
Molecular FormulaC16H34O4
Molecular Weight290.44 g/mol
Exact Mass290.25
IUPAC Name2,2-bis(tert-butylperoxy)-3-methylheptane
SMILESCCCCC(C)C(C)(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C16H34O4/c1-10-11-12-13(2)16(9,19-17-14(3,4)5)20-18-15(6,7)8/h13H,10-12H2,1-9H3
InChIKeyQXQOIUZWCJIMEY-UHFFFAOYSA-N
XLogP5.02
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.44
LogP ≤ 55.02
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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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(tert-butylperoxy)-3-methylheptane?
The IUPAC name of 2,2-bis(tert-butylperoxy)-3-methylheptane (CID 23362556) is 2,2-bis(tert-butylperoxy)-3-methylheptane.
What is the SMILES notation for 2,2-bis(tert-butylperoxy)-3-methylheptane?
The canonical SMILES for 2,2-bis(tert-butylperoxy)-3-methylheptane is CCCCC(C)C(C)(OOC(C)(C)C)OOC(C)(C)C.
What is the InChIKey of 2,2-bis(tert-butylperoxy)-3-methylheptane?
The InChIKey is QXQOIUZWCJIMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O4/c1-10-11-12-13(2)16(9,19-17-14(3,4)5)20-18-15(6,7)8/h13H,10-12H2,1-9H3.
What are the key properties of 2,2-bis(tert-butylperoxy)-3-methylheptane?
2,2-bis(tert-butylperoxy)-3-methylheptane has a molecular weight of 290.44 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(tert-butylperoxy)-3-methylheptane is sourced from PubChem (CID 23362556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).