3,3-ditert-butyl-1-hex-1-ynylperoxyhex-1-yne

C20H34O2 — CID 140988942

IUPAC3,3-ditert-butyl-1-hex-1-ynylperoxyhex-1-yne
SMILESCCCCC#COOC#CC(CCC)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H34O2/c1-9-11-12-13-16-21-22-17-15-20(14-10-2,18(3,4)5)19(6,7)8/h9-12,14H2,1-8H3
InChIKeyMKHVPQXBXUGTTN-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.93
Rot. Bonds5

About 3,3-ditert-butyl-1-hex-1-ynylperoxyhex-1-yne

3,3-ditert-butyl-1-hex-1-ynylperoxyhex-1-yne (PubChem CID 140988942) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 3,3-ditert-butyl-1-hex-1-ynylperoxyhex-1-yne.

Molecular Properties

Compound Name3,3-ditert-butyl-1-hex-1-ynylperoxyhex-1-yne
PubChem CID140988942
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name3,3-ditert-butyl-1-hex-1-ynylperoxyhex-1-yne
SMILESCCCCC#COOC#CC(CCC)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H34O2/c1-9-11-12-13-16-21-22-17-15-20(14-10-2,18(3,4)5)19(6,7)8/h9-12,14H2,1-8H3
InChIKeyMKHVPQXBXUGTTN-UHFFFAOYSA-N
XLogP5.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.93
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

5-(2-Hex-1-ynylperoxyethynyl)-5-(2-methylbutan-2-yl)nonane
CID 140602028
2-Tert-butylperoxy-2-methylpropane;4,6,7,7-tetramethyloct-2-yne
CID 174947161

Frequently Asked Questions

What is the IUPAC name of 3,3-ditert-butyl-1-hex-1-ynylperoxyhex-1-yne?
The IUPAC name of 3,3-ditert-butyl-1-hex-1-ynylperoxyhex-1-yne (CID 140988942) is 3,3-ditert-butyl-1-hex-1-ynylperoxyhex-1-yne.
What is the SMILES notation for 3,3-ditert-butyl-1-hex-1-ynylperoxyhex-1-yne?
The canonical SMILES for 3,3-ditert-butyl-1-hex-1-ynylperoxyhex-1-yne is CCCCC#COOC#CC(CCC)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3,3-ditert-butyl-1-hex-1-ynylperoxyhex-1-yne?
The InChIKey is MKHVPQXBXUGTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-9-11-12-13-16-21-22-17-15-20(14-10-2,18(3,4)5)19(6,7)8/h9-12,14H2,1-8H3.
What are the key properties of 3,3-ditert-butyl-1-hex-1-ynylperoxyhex-1-yne?
3,3-ditert-butyl-1-hex-1-ynylperoxyhex-1-yne has a molecular weight of 306.49 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-ditert-butyl-1-hex-1-ynylperoxyhex-1-yne is sourced from PubChem (CID 140988942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).