2-ethynylperoxy-2-methylpropane

C6H10O2 — CID 141453811

IUPAC2-ethynylperoxy-2-methylpropane
SMILESC#COOC(C)(C)C
InChIInChI=1S/C6H10O2/c1-5-7-8-6(2,3)4/h1H,2-4H3
InChIKeyJQIBHSDQYRKBLC-UHFFFAOYSA-N
MW114.14 g/mol
LogP1.32
Rot. Bonds1

About 2-ethynylperoxy-2-methylpropane

2-ethynylperoxy-2-methylpropane (PubChem CID 141453811) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 2-ethynylperoxy-2-methylpropane.

Molecular Properties

Compound Name2-ethynylperoxy-2-methylpropane
PubChem CID141453811
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name2-ethynylperoxy-2-methylpropane
SMILESC#COOC(C)(C)C
InChIInChI=1S/C6H10O2/c1-5-7-8-6(2,3)4/h1H,2-4H3
InChIKeyJQIBHSDQYRKBLC-UHFFFAOYSA-N
XLogP1.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 51.32
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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Frequently Asked Questions

What is the IUPAC name of 2-ethynylperoxy-2-methylpropane?
The IUPAC name of 2-ethynylperoxy-2-methylpropane (CID 141453811) is 2-ethynylperoxy-2-methylpropane.
What is the SMILES notation for 2-ethynylperoxy-2-methylpropane?
The canonical SMILES for 2-ethynylperoxy-2-methylpropane is C#COOC(C)(C)C.
What is the InChIKey of 2-ethynylperoxy-2-methylpropane?
The InChIKey is JQIBHSDQYRKBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-5-7-8-6(2,3)4/h1H,2-4H3.
What are the key properties of 2-ethynylperoxy-2-methylpropane?
2-ethynylperoxy-2-methylpropane has a molecular weight of 114.14 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynylperoxy-2-methylpropane is sourced from PubChem (CID 141453811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).