2-tert-butylperoxy-2-methylhexadec-3-yne

C21H40O2 — CID 15446099

IUPAC2-tert-butylperoxy-2-methylhexadec-3-yne
SMILESCCCCCCCCCCCCC#CC(C)(C)OOC(C)(C)C
InChIInChI=1S/C21H40O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21(5,6)23-22-20(2,3)4/h7-17H2,1-6H3
InChIKeyFVTJOSCNAVFYKQ-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.83
Rot. Bonds12

About 2-tert-butylperoxy-2-methylhexadec-3-yne

2-tert-butylperoxy-2-methylhexadec-3-yne (PubChem CID 15446099) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 2-tert-butylperoxy-2-methylhexadec-3-yne.

Molecular Properties

Compound Name2-tert-butylperoxy-2-methylhexadec-3-yne
PubChem CID15446099
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name2-tert-butylperoxy-2-methylhexadec-3-yne
SMILESCCCCCCCCCCCCC#CC(C)(C)OOC(C)(C)C
InChIInChI=1S/C21H40O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21(5,6)23-22-20(2,3)4/h7-17H2,1-6H3
InChIKeyFVTJOSCNAVFYKQ-UHFFFAOYSA-N
XLogP6.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.83
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-Hydroxy-2-methyl-3-eicosyne
CID 12021385
2-Methyl-3,5-octadecadiyne-2-ol
CID 23238811
2-Methyl-3,5-tricosadiyne-2-ol
CID 23238812
2-Methyl-3-docosyn-2-ol
CID 86040902
Bis[(2-methylpropan-2-yl)oxy]-undec-2-ynylborane
CID 135048934
2-Methylnonadec-3-yn-2-ol
CID 44140143
2-Tert-butylperoxy-2-methylpropane;decane
CID 88920402
Hexadecane;2-hydroperoxy-2-methylpropane
CID 118071851
2-Tert-butylperoxy-2-methylpropane;hexadecane
CID 141393663
1-Tert-butylperoxyoct-1-yne
CID 153801847
Dodecane;2-methyl-2-(2-methylbutan-2-ylperoxy)butane
CID 159573008
2-Tert-butylperoxy-2-methylpropane;octane
CID 161064839

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylperoxy-2-methylhexadec-3-yne?
The IUPAC name of 2-tert-butylperoxy-2-methylhexadec-3-yne (CID 15446099) is 2-tert-butylperoxy-2-methylhexadec-3-yne.
What is the SMILES notation for 2-tert-butylperoxy-2-methylhexadec-3-yne?
The canonical SMILES for 2-tert-butylperoxy-2-methylhexadec-3-yne is CCCCCCCCCCCCC#CC(C)(C)OOC(C)(C)C.
What is the InChIKey of 2-tert-butylperoxy-2-methylhexadec-3-yne?
The InChIKey is FVTJOSCNAVFYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21(5,6)23-22-20(2,3)4/h7-17H2,1-6H3.
What are the key properties of 2-tert-butylperoxy-2-methylhexadec-3-yne?
2-tert-butylperoxy-2-methylhexadec-3-yne has a molecular weight of 324.55 g/mol, XLogP of 6.83, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxy-2-methylhexadec-3-yne is sourced from PubChem (CID 15446099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).