3-butyl-2H-1,3-oxazole

C7H13NO — CID 67120826

IUPAC3-butyl-2H-1,3-oxazole
SMILESCCCCN1C=COC1
InChIInChI=1S/C7H13NO/c1-2-3-4-8-5-6-9-7-8/h5-6H,2-4,7H2,1H3
InChIKeyRYSSYXHYXSHDEA-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.55
Rot. Bonds3

About 3-butyl-2H-1,3-oxazole

3-butyl-2H-1,3-oxazole (PubChem CID 67120826) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 3-butyl-2H-1,3-oxazole.

Molecular Properties

Compound Name3-butyl-2H-1,3-oxazole
PubChem CID67120826
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name3-butyl-2H-1,3-oxazole
SMILESCCCCN1C=COC1
InChIInChI=1S/C7H13NO/c1-2-3-4-8-5-6-9-7-8/h5-6H,2-4,7H2,1H3
InChIKeyRYSSYXHYXSHDEA-UHFFFAOYSA-N
XLogP1.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2H-1,3-oxazole?
The IUPAC name of 3-butyl-2H-1,3-oxazole (CID 67120826) is 3-butyl-2H-1,3-oxazole.
What is the SMILES notation for 3-butyl-2H-1,3-oxazole?
The canonical SMILES for 3-butyl-2H-1,3-oxazole is CCCCN1C=COC1.
What is the InChIKey of 3-butyl-2H-1,3-oxazole?
The InChIKey is RYSSYXHYXSHDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-2-3-4-8-5-6-9-7-8/h5-6H,2-4,7H2,1H3.
What are the key properties of 3-butyl-2H-1,3-oxazole?
3-butyl-2H-1,3-oxazole has a molecular weight of 127.19 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2H-1,3-oxazole is sourced from PubChem (CID 67120826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).