3-but-2-ynoxy-5-methyl-1,2-oxazole

C8H9NO2 — CID 90940069

IUPAC3-but-2-ynoxy-5-methyl-1,2-oxazole
SMILESCC#CCOc1cc(C)on1
InChIInChI=1S/C8H9NO2/c1-3-4-5-10-8-6-7(2)11-9-8/h6H,5H2,1-2H3
InChIKeyDKPDUPCZRJDDCQ-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.39
Rot. Bonds2

About 3-but-2-ynoxy-5-methyl-1,2-oxazole

3-but-2-ynoxy-5-methyl-1,2-oxazole (PubChem CID 90940069) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 3-but-2-ynoxy-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-but-2-ynoxy-5-methyl-1,2-oxazole
PubChem CID90940069
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name3-but-2-ynoxy-5-methyl-1,2-oxazole
SMILESCC#CCOc1cc(C)on1
InChIInChI=1S/C8H9NO2/c1-3-4-5-10-8-6-7(2)11-9-8/h6H,5H2,1-2H3
InChIKeyDKPDUPCZRJDDCQ-UHFFFAOYSA-N
XLogP1.39
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynoxy-5-methyl-1,2-oxazole?
The IUPAC name of 3-but-2-ynoxy-5-methyl-1,2-oxazole (CID 90940069) is 3-but-2-ynoxy-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-but-2-ynoxy-5-methyl-1,2-oxazole?
The canonical SMILES for 3-but-2-ynoxy-5-methyl-1,2-oxazole is CC#CCOc1cc(C)on1.
What is the InChIKey of 3-but-2-ynoxy-5-methyl-1,2-oxazole?
The InChIKey is DKPDUPCZRJDDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-3-4-5-10-8-6-7(2)11-9-8/h6H,5H2,1-2H3.
What are the key properties of 3-but-2-ynoxy-5-methyl-1,2-oxazole?
3-but-2-ynoxy-5-methyl-1,2-oxazole has a molecular weight of 151.16 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynoxy-5-methyl-1,2-oxazole is sourced from PubChem (CID 90940069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).