5-butyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C8H13NO3 — CID 118861665

IUPAC5-butyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCCCCC1CC(C(=O)O)=NO1
InChIInChI=1S/C8H13NO3/c1-2-3-4-6-5-7(8(10)11)9-12-6/h6H,2-5H2,1H3,(H,10,11)
InChIKeyBUBSCBSFUBANOM-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.41
Rot. Bonds4

About 5-butyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-butyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 118861665) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 5-butyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-butyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID118861665
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name5-butyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCCCCC1CC(C(=O)O)=NO1
InChIInChI=1S/C8H13NO3/c1-2-3-4-6-5-7(8(10)11)9-12-6/h6H,2-5H2,1H3,(H,10,11)
InChIKeyBUBSCBSFUBANOM-UHFFFAOYSA-N
XLogP1.41
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-butyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 118861665) is 5-butyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-butyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-butyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid is CCCCC1CC(C(=O)O)=NO1.
What is the InChIKey of 5-butyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is BUBSCBSFUBANOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-3-4-6-5-7(8(10)11)9-12-6/h6H,2-5H2,1H3,(H,10,11).
What are the key properties of 5-butyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-butyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 118861665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).