1-tert-butylperoxyocta-1,4-diyne

C12H18O2 — CID 175401681

IUPAC1-tert-butylperoxyocta-1,4-diyne
SMILESCCCC#CCC#COOC(C)(C)C
InChIInChI=1S/C12H18O2/c1-5-6-7-8-9-10-11-13-14-12(2,3)4/h5-6,9H2,1-4H3
InChIKeyOORJZODWQDGVKT-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.89
Rot. Bonds2

About 1-tert-butylperoxyocta-1,4-diyne

1-tert-butylperoxyocta-1,4-diyne (PubChem CID 175401681) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-tert-butylperoxyocta-1,4-diyne.

Molecular Properties

Compound Name1-tert-butylperoxyocta-1,4-diyne
PubChem CID175401681
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-tert-butylperoxyocta-1,4-diyne
SMILESCCCC#CCC#COOC(C)(C)C
InChIInChI=1S/C12H18O2/c1-5-6-7-8-9-10-11-13-14-12(2,3)4/h5-6,9H2,1-4H3
InChIKeyOORJZODWQDGVKT-UHFFFAOYSA-N
XLogP2.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

dodeca-4,7-diyne
CID 173074460
heptadeca-4,7,10-triyne
CID 171715223
1-chlorohept-3-yne
CID 11434969
2-chloro-2-methylhept-3-yne
CID 14323015
2-methylhept-3-yn-2-ol
CID 566135
1-methoxyhept-3-yne
CID 54126530
icosa-5,8,11-triyne
CID 139696043
tetradeca-4,9-diyne
CID 173328648
2-ethynylperoxy-2-methylpropane
CID 141453811
16-chlorohexadeca-6,9-diyne
CID 15606230
henicosa-3,6,9-triyn-1-ol
CID 23255046
1-methoxyundeca-2,5-diyne
CID 15141027

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylperoxyocta-1,4-diyne?
The IUPAC name of 1-tert-butylperoxyocta-1,4-diyne (CID 175401681) is 1-tert-butylperoxyocta-1,4-diyne.
What is the SMILES notation for 1-tert-butylperoxyocta-1,4-diyne?
The canonical SMILES for 1-tert-butylperoxyocta-1,4-diyne is CCCC#CCC#COOC(C)(C)C.
What is the InChIKey of 1-tert-butylperoxyocta-1,4-diyne?
The InChIKey is OORJZODWQDGVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-6-7-8-9-10-11-13-14-12(2,3)4/h5-6,9H2,1-4H3.
What are the key properties of 1-tert-butylperoxyocta-1,4-diyne?
1-tert-butylperoxyocta-1,4-diyne has a molecular weight of 194.27 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylperoxyocta-1,4-diyne is sourced from PubChem (CID 175401681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).