2-methyl-2-(2-methylpentan-2-ylperoxy)nonadec-3-yne

C26H50O2 — CID 3723469

IUPAC2-methyl-2-(2-methylpentan-2-ylperoxy)nonadec-3-yne
SMILESCCCCCCCCCCCCCCCC#CC(C)(C)OOC(C)(C)CCC
InChIInChI=1S/C26H50O2/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26(5,6)28-27-25(3,4)23-8-2/h7-21,23H2,1-6H3
InChIKeyHHJUSFAQTKOEAS-UHFFFAOYSA-N
MW394.68 g/mol
LogP8.78
Rot. Bonds18

About 2-methyl-2-(2-methylpentan-2-ylperoxy)nonadec-3-yne

2-methyl-2-(2-methylpentan-2-ylperoxy)nonadec-3-yne (PubChem CID 3723469) has the molecular formula C26H50O2 and a molecular weight of 394.68 g/mol. Its IUPAC name is 2-methyl-2-(2-methylpentan-2-ylperoxy)nonadec-3-yne.

Molecular Properties

Compound Name2-methyl-2-(2-methylpentan-2-ylperoxy)nonadec-3-yne
PubChem CID3723469
Molecular FormulaC26H50O2
Molecular Weight394.68 g/mol
Exact Mass394.38
IUPAC Name2-methyl-2-(2-methylpentan-2-ylperoxy)nonadec-3-yne
SMILESCCCCCCCCCCCCCCCC#CC(C)(C)OOC(C)(C)CCC
InChIInChI=1S/C26H50O2/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26(5,6)28-27-25(3,4)23-8-2/h7-21,23H2,1-6H3
InChIKeyHHJUSFAQTKOEAS-UHFFFAOYSA-N
XLogP8.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.68
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(2-methylpentan-2-ylperoxy)pentane
CID 10910592
2,2,3,3-tetramethyldodec-4-yne
CID 123959581
1,6-bis(2-methylpentan-2-ylperoxy)hexane;hexane
CID 174921786
1,1,1-trifluoroundec-2-yne
CID 87327647
henicos-8-yne
CID 22224321
6-methyltridec-7-yn-6-ol
CID 10353086
7,8-dimethyltetradeca-5,9-diyne-7,8-diol
CID 102249526
2-methyldec-3-yne-1,2-diol
CID 121216457
dodecane;2-methyl-2-(2-methylbutan-2-ylperoxy)butane
CID 159573008
1-O-ethyl 5-O-methyl 2-methyl-2-oct-1-ynylpentanedioate
CID 102390204
2-tert-butylperoxy-2-methylheptane
CID 21475586
1-[(2-methylpropan-2-yl)oxy]dec-2-yne
CID 102173268

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methylpentan-2-ylperoxy)nonadec-3-yne?
The IUPAC name of 2-methyl-2-(2-methylpentan-2-ylperoxy)nonadec-3-yne (CID 3723469) is 2-methyl-2-(2-methylpentan-2-ylperoxy)nonadec-3-yne.
What is the SMILES notation for 2-methyl-2-(2-methylpentan-2-ylperoxy)nonadec-3-yne?
The canonical SMILES for 2-methyl-2-(2-methylpentan-2-ylperoxy)nonadec-3-yne is CCCCCCCCCCCCCCCC#CC(C)(C)OOC(C)(C)CCC.
What is the InChIKey of 2-methyl-2-(2-methylpentan-2-ylperoxy)nonadec-3-yne?
The InChIKey is HHJUSFAQTKOEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O2/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26(5,6)28-27-25(3,4)23-8-2/h7-21,23H2,1-6H3.
What are the key properties of 2-methyl-2-(2-methylpentan-2-ylperoxy)nonadec-3-yne?
2-methyl-2-(2-methylpentan-2-ylperoxy)nonadec-3-yne has a molecular weight of 394.68 g/mol, XLogP of 8.78, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methylpentan-2-ylperoxy)nonadec-3-yne is sourced from PubChem (CID 3723469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).