5-(2-hex-1-ynylperoxyethynyl)-5-(2-methylbutan-2-yl)nonane

C22H38O2 — CID 140602028

IUPAC5-(2-hex-1-ynylperoxyethynyl)-5-(2-methylbutan-2-yl)nonane
SMILESCCCCC#COOC#CC(CCCC)(CCCC)C(C)(C)CC
InChIInChI=1S/C22H38O2/c1-7-11-14-15-19-23-24-20-18-22(16-12-8-2,17-13-9-3)21(5,6)10-4/h7-14,16-17H2,1-6H3
InChIKeyFAKKJURWAJKQPV-UHFFFAOYSA-N
MW334.54 g/mol
LogP6.85
Rot. Bonds11

About 5-(2-hex-1-ynylperoxyethynyl)-5-(2-methylbutan-2-yl)nonane

5-(2-hex-1-ynylperoxyethynyl)-5-(2-methylbutan-2-yl)nonane (PubChem CID 140602028) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 5-(2-hex-1-ynylperoxyethynyl)-5-(2-methylbutan-2-yl)nonane.

Molecular Properties

Compound Name5-(2-hex-1-ynylperoxyethynyl)-5-(2-methylbutan-2-yl)nonane
PubChem CID140602028
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name5-(2-hex-1-ynylperoxyethynyl)-5-(2-methylbutan-2-yl)nonane
SMILESCCCCC#COOC#CC(CCCC)(CCCC)C(C)(C)CC
InChIInChI=1S/C22H38O2/c1-7-11-14-15-19-23-24-20-18-22(16-12-8-2,17-13-9-3)21(5,6)10-4/h7-14,16-17H2,1-6H3
InChIKeyFAKKJURWAJKQPV-UHFFFAOYSA-N
XLogP6.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.85
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

3,3-Ditert-butyl-1-hex-1-ynylperoxyhex-1-yne
CID 140988942
3-Nonyl-3-propyldodec-1-yn-1-ol
CID 151368847
5,5,6-Trimethyl-6-pentylhexadec-3-yne-2,2-diol
CID 167437441
1-Tert-butylperoxy-7,7-dimethylnon-1-yne;2-methyl-2-(2-methylbutan-2-ylperoxy)butane
CID 175007738
1-Tert-butylperoxy-7,7-dimethylnon-1-yne
CID 175007739

Frequently Asked Questions

What is the IUPAC name of 5-(2-hex-1-ynylperoxyethynyl)-5-(2-methylbutan-2-yl)nonane?
The IUPAC name of 5-(2-hex-1-ynylperoxyethynyl)-5-(2-methylbutan-2-yl)nonane (CID 140602028) is 5-(2-hex-1-ynylperoxyethynyl)-5-(2-methylbutan-2-yl)nonane.
What is the SMILES notation for 5-(2-hex-1-ynylperoxyethynyl)-5-(2-methylbutan-2-yl)nonane?
The canonical SMILES for 5-(2-hex-1-ynylperoxyethynyl)-5-(2-methylbutan-2-yl)nonane is CCCCC#COOC#CC(CCCC)(CCCC)C(C)(C)CC.
What is the InChIKey of 5-(2-hex-1-ynylperoxyethynyl)-5-(2-methylbutan-2-yl)nonane?
The InChIKey is FAKKJURWAJKQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2/c1-7-11-14-15-19-23-24-20-18-22(16-12-8-2,17-13-9-3)21(5,6)10-4/h7-14,16-17H2,1-6H3.
What are the key properties of 5-(2-hex-1-ynylperoxyethynyl)-5-(2-methylbutan-2-yl)nonane?
5-(2-hex-1-ynylperoxyethynyl)-5-(2-methylbutan-2-yl)nonane has a molecular weight of 334.54 g/mol, XLogP of 6.85, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hex-1-ynylperoxyethynyl)-5-(2-methylbutan-2-yl)nonane is sourced from PubChem (CID 140602028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).