5-ethynylperoxy-1,2,3-tripropylbenzene

C17H24O2 — CID 59082423

IUPAC5-ethynylperoxy-1,2,3-tripropylbenzene
SMILESC#COOc1cc(CCC)c(CCC)c(CCC)c1
InChIInChI=1S/C17H24O2/c1-5-9-14-12-16(19-18-8-4)13-15(10-6-2)17(14)11-7-3/h4,12-13H,5-7,9-11H2,1-3H3
InChIKeyYEKDKBCGOLFJEG-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.45
Rot. Bonds8

About 5-ethynylperoxy-1,2,3-tripropylbenzene

5-ethynylperoxy-1,2,3-tripropylbenzene (PubChem CID 59082423) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 5-ethynylperoxy-1,2,3-tripropylbenzene.

Molecular Properties

Compound Name5-ethynylperoxy-1,2,3-tripropylbenzene
PubChem CID59082423
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name5-ethynylperoxy-1,2,3-tripropylbenzene
SMILESC#COOc1cc(CCC)c(CCC)c(CCC)c1
InChIInChI=1S/C17H24O2/c1-5-9-14-12-16(19-18-8-4)13-15(10-6-2)17(14)11-7-3/h4,12-13H,5-7,9-11H2,1-3H3
InChIKeyYEKDKBCGOLFJEG-UHFFFAOYSA-N
XLogP4.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.45
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 5-ethynylperoxy-1,2,3-tripropylbenzene?
The IUPAC name of 5-ethynylperoxy-1,2,3-tripropylbenzene (CID 59082423) is 5-ethynylperoxy-1,2,3-tripropylbenzene.
What is the SMILES notation for 5-ethynylperoxy-1,2,3-tripropylbenzene?
The canonical SMILES for 5-ethynylperoxy-1,2,3-tripropylbenzene is C#COOc1cc(CCC)c(CCC)c(CCC)c1.
What is the InChIKey of 5-ethynylperoxy-1,2,3-tripropylbenzene?
The InChIKey is YEKDKBCGOLFJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-5-9-14-12-16(19-18-8-4)13-15(10-6-2)17(14)11-7-3/h4,12-13H,5-7,9-11H2,1-3H3.
What are the key properties of 5-ethynylperoxy-1,2,3-tripropylbenzene?
5-ethynylperoxy-1,2,3-tripropylbenzene has a molecular weight of 260.38 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynylperoxy-1,2,3-tripropylbenzene is sourced from PubChem (CID 59082423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).