5-butyl-5-methyl-4H-1,2-oxazole-3-carboxylic acid

C9H15NO3 — CID 156510677

IUPAC5-butyl-5-methyl-4H-1,2-oxazole-3-carboxylic acid
SMILESCCCCC1(C)CC(C(=O)O)=NO1
InChIInChI=1S/C9H15NO3/c1-3-4-5-9(2)6-7(8(11)12)10-13-9/h3-6H2,1-2H3,(H,11,12)
InChIKeyYHDFDDMUSQEJPV-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.80
Rot. Bonds4

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

5-butyl-5-methyl-4H-1,2-oxazole-3-carboxylic acid (PubChem CID 156510677) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 5-butyl-5-methyl-4H-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-butyl-5-methyl-4H-1,2-oxazole-3-carboxylic acid
PubChem CID156510677
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name5-butyl-5-methyl-4H-1,2-oxazole-3-carboxylic acid
SMILESCCCCC1(C)CC(C(=O)O)=NO1
InChIInChI=1S/C9H15NO3/c1-3-4-5-9(2)6-7(8(11)12)10-13-9/h3-6H2,1-2H3,(H,11,12)
InChIKeyYHDFDDMUSQEJPV-UHFFFAOYSA-N
XLogP1.80
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-5-methyl-4H-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-butyl-5-methyl-4H-1,2-oxazole-3-carboxylic acid (CID 156510677) is 5-butyl-5-methyl-4H-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-butyl-5-methyl-4H-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-butyl-5-methyl-4H-1,2-oxazole-3-carboxylic acid is CCCCC1(C)CC(C(=O)O)=NO1.
What is the InChIKey of 5-butyl-5-methyl-4H-1,2-oxazole-3-carboxylic acid?
The InChIKey is YHDFDDMUSQEJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-4-5-9(2)6-7(8(11)12)10-13-9/h3-6H2,1-2H3,(H,11,12).
What are the key properties of 5-butyl-5-methyl-4H-1,2-oxazole-3-carboxylic acid?
5-butyl-5-methyl-4H-1,2-oxazole-3-carboxylic acid has a molecular weight of 185.22 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-5-methyl-4H-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 156510677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).