2-(3,3-dimethylbutan-2-yl)-5-methyl-1,3-oxazole-4-carboxylic acid;ethane

C13H23NO3 — CID 143855473

IUPAC2-(3,3-dimethylbutan-2-yl)-5-methyl-1,3-oxazole-4-carboxylic acid;ethane
SMILESCC.Cc1oc(C(C)C(C)(C)C)nc1C(=O)O
InChIInChI=1S/C11H17NO3.C2H6/c1-6(11(3,4)5)9-12-8(10(13)14)7(2)15-9;1-2/h6H,1-5H3,(H,13,14);1-2H3
InChIKeyLGDHFQGDOBHFTH-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.86
Rot. Bonds2

About 2-(3,3-dimethylbutan-2-yl)-5-methyl-1,3-oxazole-4-carboxylic acid;ethane

2-(3,3-dimethylbutan-2-yl)-5-methyl-1,3-oxazole-4-carboxylic acid;ethane (PubChem CID 143855473) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-(3,3-dimethylbutan-2-yl)-5-methyl-1,3-oxazole-4-carboxylic acid;ethane.

Molecular Properties

Compound Name2-(3,3-dimethylbutan-2-yl)-5-methyl-1,3-oxazole-4-carboxylic acid;ethane
PubChem CID143855473
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name2-(3,3-dimethylbutan-2-yl)-5-methyl-1,3-oxazole-4-carboxylic acid;ethane
SMILESCC.Cc1oc(C(C)C(C)(C)C)nc1C(=O)O
InChIInChI=1S/C11H17NO3.C2H6/c1-6(11(3,4)5)9-12-8(10(13)14)7(2)15-9;1-2/h6H,1-5H3,(H,13,14);1-2H3
InChIKeyLGDHFQGDOBHFTH-UHFFFAOYSA-N
XLogP3.86
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutan-2-yl)-5-methyl-1,3-oxazole-4-carboxylic acid;ethane?
The IUPAC name of 2-(3,3-dimethylbutan-2-yl)-5-methyl-1,3-oxazole-4-carboxylic acid;ethane (CID 143855473) is 2-(3,3-dimethylbutan-2-yl)-5-methyl-1,3-oxazole-4-carboxylic acid;ethane.
What is the SMILES notation for 2-(3,3-dimethylbutan-2-yl)-5-methyl-1,3-oxazole-4-carboxylic acid;ethane?
The canonical SMILES for 2-(3,3-dimethylbutan-2-yl)-5-methyl-1,3-oxazole-4-carboxylic acid;ethane is CC.Cc1oc(C(C)C(C)(C)C)nc1C(=O)O.
What is the InChIKey of 2-(3,3-dimethylbutan-2-yl)-5-methyl-1,3-oxazole-4-carboxylic acid;ethane?
The InChIKey is LGDHFQGDOBHFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3.C2H6/c1-6(11(3,4)5)9-12-8(10(13)14)7(2)15-9;1-2/h6H,1-5H3,(H,13,14);1-2H3.
What are the key properties of 2-(3,3-dimethylbutan-2-yl)-5-methyl-1,3-oxazole-4-carboxylic acid;ethane?
2-(3,3-dimethylbutan-2-yl)-5-methyl-1,3-oxazole-4-carboxylic acid;ethane has a molecular weight of 241.33 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutan-2-yl)-5-methyl-1,3-oxazole-4-carboxylic acid;ethane is sourced from PubChem (CID 143855473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).