5-(2-methylpropyl)-1,2-oxazole-3-carboxylic acid

C8H11NO3 — CID 1133642

IUPAC5-(2-methylpropyl)-1,2-oxazole-3-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)O)no1
InChIInChI=1S/C8H11NO3/c1-5(2)3-6-4-7(8(10)11)9-12-6/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyCHMDISUDXFJSLN-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.57
Rot. Bonds3

About 5-(2-methylpropyl)-1,2-oxazole-3-carboxylic acid

5-(2-methylpropyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 1133642) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 5-(2-methylpropyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpropyl)-1,2-oxazole-3-carboxylic acid
PubChem CID1133642
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name5-(2-methylpropyl)-1,2-oxazole-3-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)O)no1
InChIInChI=1S/C8H11NO3/c1-5(2)3-6-4-7(8(10)11)9-12-6/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyCHMDISUDXFJSLN-UHFFFAOYSA-N
XLogP1.57
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(2-methylpropyl)-1,2-oxazole-3-carboxylic acid (CID 1133642) is 5-(2-methylpropyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-methylpropyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(2-methylpropyl)-1,2-oxazole-3-carboxylic acid is CC(C)Cc1cc(C(=O)O)no1.
What is the InChIKey of 5-(2-methylpropyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is CHMDISUDXFJSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-5(2)3-6-4-7(8(10)11)9-12-6/h4-5H,3H2,1-2H3,(H,10,11).
What are the key properties of 5-(2-methylpropyl)-1,2-oxazole-3-carboxylic acid?
5-(2-methylpropyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 1133642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).