5-(2-methylbut-3-en-2-yl)-1,3-oxazole-4-carboxylic acid

C9H11NO3 — CID 22055228

IUPAC5-(2-methylbut-3-en-2-yl)-1,3-oxazole-4-carboxylic acid
SMILESC=CC(C)(C)c1ocnc1C(=O)O
InChIInChI=1S/C9H11NO3/c1-4-9(2,3)7-6(8(11)12)10-5-13-7/h4-5H,1H2,2-3H3,(H,11,12)
InChIKeyHABWSUHTARHNHZ-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.84
Rot. Bonds3

About 5-(2-methylbut-3-en-2-yl)-1,3-oxazole-4-carboxylic acid

5-(2-methylbut-3-en-2-yl)-1,3-oxazole-4-carboxylic acid (PubChem CID 22055228) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 5-(2-methylbut-3-en-2-yl)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylbut-3-en-2-yl)-1,3-oxazole-4-carboxylic acid
PubChem CID22055228
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name5-(2-methylbut-3-en-2-yl)-1,3-oxazole-4-carboxylic acid
SMILESC=CC(C)(C)c1ocnc1C(=O)O
InChIInChI=1S/C9H11NO3/c1-4-9(2,3)7-6(8(11)12)10-5-13-7/h4-5H,1H2,2-3H3,(H,11,12)
InChIKeyHABWSUHTARHNHZ-UHFFFAOYSA-N
XLogP1.84
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.84
H-Bond Donors ≤ 51
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 5-(2-methylbut-3-en-2-yl)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-(2-methylbut-3-en-2-yl)-1,3-oxazole-4-carboxylic acid (CID 22055228) is 5-(2-methylbut-3-en-2-yl)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methylbut-3-en-2-yl)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methylbut-3-en-2-yl)-1,3-oxazole-4-carboxylic acid is C=CC(C)(C)c1ocnc1C(=O)O.
What is the InChIKey of 5-(2-methylbut-3-en-2-yl)-1,3-oxazole-4-carboxylic acid?
The InChIKey is HABWSUHTARHNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-4-9(2,3)7-6(8(11)12)10-5-13-7/h4-5H,1H2,2-3H3,(H,11,12).
What are the key properties of 5-(2-methylbut-3-en-2-yl)-1,3-oxazole-4-carboxylic acid?
5-(2-methylbut-3-en-2-yl)-1,3-oxazole-4-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylbut-3-en-2-yl)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 22055228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).