1-(2-methyl-1,3-oxazol-4-yl)but-3-en-1-one

C8H9NO2 — CID 130517553

IUPAC1-(2-methyl-1,3-oxazol-4-yl)but-3-en-1-one
SMILESC=CCC(=O)c1coc(C)n1
InChIInChI=1S/C8H9NO2/c1-3-4-8(10)7-5-11-6(2)9-7/h3,5H,1,4H2,2H3
InChIKeyJFQPNNCYQZTMNE-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.74
Rot. Bonds3

About 1-(2-methyl-1,3-oxazol-4-yl)but-3-en-1-one

1-(2-methyl-1,3-oxazol-4-yl)but-3-en-1-one (PubChem CID 130517553) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 1-(2-methyl-1,3-oxazol-4-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(2-methyl-1,3-oxazol-4-yl)but-3-en-1-one
PubChem CID130517553
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name1-(2-methyl-1,3-oxazol-4-yl)but-3-en-1-one
SMILESC=CCC(=O)c1coc(C)n1
InChIInChI=1S/C8H9NO2/c1-3-4-8(10)7-5-11-6(2)9-7/h3,5H,1,4H2,2H3
InChIKeyJFQPNNCYQZTMNE-UHFFFAOYSA-N
XLogP1.74
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-oxazol-4-yl)but-3-en-1-one?
The IUPAC name of 1-(2-methyl-1,3-oxazol-4-yl)but-3-en-1-one (CID 130517553) is 1-(2-methyl-1,3-oxazol-4-yl)but-3-en-1-one.
What is the SMILES notation for 1-(2-methyl-1,3-oxazol-4-yl)but-3-en-1-one?
The canonical SMILES for 1-(2-methyl-1,3-oxazol-4-yl)but-3-en-1-one is C=CCC(=O)c1coc(C)n1.
What is the InChIKey of 1-(2-methyl-1,3-oxazol-4-yl)but-3-en-1-one?
The InChIKey is JFQPNNCYQZTMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-3-4-8(10)7-5-11-6(2)9-7/h3,5H,1,4H2,2H3.
What are the key properties of 1-(2-methyl-1,3-oxazol-4-yl)but-3-en-1-one?
1-(2-methyl-1,3-oxazol-4-yl)but-3-en-1-one has a molecular weight of 151.16 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-oxazol-4-yl)but-3-en-1-one is sourced from PubChem (CID 130517553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).