5-ethyl-3-propan-2-yl-1,2-oxazole-4-carboxylic acid

C9H13NO3 — CID 45156397

IUPAC5-ethyl-3-propan-2-yl-1,2-oxazole-4-carboxylic acid
SMILESCCc1onc(C(C)C)c1C(=O)O
InChIInChI=1S/C9H13NO3/c1-4-6-7(9(11)12)8(5(2)3)10-13-6/h5H,4H2,1-3H3,(H,11,12)
InChIKeyDZFFAHLKOQEHBW-UHFFFAOYSA-N
MW183.21 g/mol
LogP2.06
Rot. Bonds3

About 5-ethyl-3-propan-2-yl-1,2-oxazole-4-carboxylic acid

5-ethyl-3-propan-2-yl-1,2-oxazole-4-carboxylic acid (PubChem CID 45156397) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-ethyl-3-propan-2-yl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-3-propan-2-yl-1,2-oxazole-4-carboxylic acid
PubChem CID45156397
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name5-ethyl-3-propan-2-yl-1,2-oxazole-4-carboxylic acid
SMILESCCc1onc(C(C)C)c1C(=O)O
InChIInChI=1S/C9H13NO3/c1-4-6-7(9(11)12)8(5(2)3)10-13-6/h5H,4H2,1-3H3,(H,11,12)
InChIKeyDZFFAHLKOQEHBW-UHFFFAOYSA-N
XLogP2.06
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-propan-2-yl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-3-propan-2-yl-1,2-oxazole-4-carboxylic acid (CID 45156397) is 5-ethyl-3-propan-2-yl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-3-propan-2-yl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-3-propan-2-yl-1,2-oxazole-4-carboxylic acid is CCc1onc(C(C)C)c1C(=O)O.
What is the InChIKey of 5-ethyl-3-propan-2-yl-1,2-oxazole-4-carboxylic acid?
The InChIKey is DZFFAHLKOQEHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4-6-7(9(11)12)8(5(2)3)10-13-6/h5H,4H2,1-3H3,(H,11,12).
What are the key properties of 5-ethyl-3-propan-2-yl-1,2-oxazole-4-carboxylic acid?
5-ethyl-3-propan-2-yl-1,2-oxazole-4-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-propan-2-yl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 45156397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).