4,7-bis(tert-butylperoxy)-7-methylnon-2-yne

C18H34O4 — CID 87932663

IUPAC4,7-bis(tert-butylperoxy)-7-methylnon-2-yne
SMILESCC#CC(CCC(C)(CC)OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C18H34O4/c1-10-12-15(19-20-16(3,4)5)13-14-18(9,11-2)22-21-17(6,7)8/h15H,11,13-14H2,1-9H3
InChIKeyLZYJPRUPVJSSKK-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.82
Rot. Bonds8

About 4,7-bis(tert-butylperoxy)-7-methylnon-2-yne

4,7-bis(tert-butylperoxy)-7-methylnon-2-yne (PubChem CID 87932663) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 4,7-bis(tert-butylperoxy)-7-methylnon-2-yne.

Molecular Properties

Compound Name4,7-bis(tert-butylperoxy)-7-methylnon-2-yne
PubChem CID87932663
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name4,7-bis(tert-butylperoxy)-7-methylnon-2-yne
SMILESCC#CC(CCC(C)(CC)OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C18H34O4/c1-10-12-15(19-20-16(3,4)5)13-14-18(9,11-2)22-21-17(6,7)8/h15H,11,13-14H2,1-9H3
InChIKeyLZYJPRUPVJSSKK-UHFFFAOYSA-N
XLogP4.82
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(tert-butylperoxy)-7-methylnon-2-yne?
The IUPAC name of 4,7-bis(tert-butylperoxy)-7-methylnon-2-yne (CID 87932663) is 4,7-bis(tert-butylperoxy)-7-methylnon-2-yne.
What is the SMILES notation for 4,7-bis(tert-butylperoxy)-7-methylnon-2-yne?
The canonical SMILES for 4,7-bis(tert-butylperoxy)-7-methylnon-2-yne is CC#CC(CCC(C)(CC)OOC(C)(C)C)OOC(C)(C)C.
What is the InChIKey of 4,7-bis(tert-butylperoxy)-7-methylnon-2-yne?
The InChIKey is LZYJPRUPVJSSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-10-12-15(19-20-16(3,4)5)13-14-18(9,11-2)22-21-17(6,7)8/h15H,11,13-14H2,1-9H3.
What are the key properties of 4,7-bis(tert-butylperoxy)-7-methylnon-2-yne?
4,7-bis(tert-butylperoxy)-7-methylnon-2-yne has a molecular weight of 314.47 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(tert-butylperoxy)-7-methylnon-2-yne is sourced from PubChem (CID 87932663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).