4-tert-butyl-2-(2,4,4-trimethylpentyl)-1,3-oxazole-5-carboxylic acid

C16H27NO3 — CID 114373050

IUPAC4-tert-butyl-2-(2,4,4-trimethylpentyl)-1,3-oxazole-5-carboxylic acid
SMILESCC(Cc1nc(C(C)(C)C)c(C(=O)O)o1)CC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-10(9-15(2,3)4)8-11-17-13(16(5,6)7)12(20-11)14(18)19/h10H,8-9H2,1-7H3,(H,18,19)
InChIKeyCOLSNNASLMGUEY-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.29
Rot. Bonds4

About 4-tert-butyl-2-(2,4,4-trimethylpentyl)-1,3-oxazole-5-carboxylic acid

4-tert-butyl-2-(2,4,4-trimethylpentyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 114373050) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,4,4-trimethylpentyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(2,4,4-trimethylpentyl)-1,3-oxazole-5-carboxylic acid
PubChem CID114373050
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name4-tert-butyl-2-(2,4,4-trimethylpentyl)-1,3-oxazole-5-carboxylic acid
SMILESCC(Cc1nc(C(C)(C)C)c(C(=O)O)o1)CC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-10(9-15(2,3)4)8-11-17-13(16(5,6)7)12(20-11)14(18)19/h10H,8-9H2,1-7H3,(H,18,19)
InChIKeyCOLSNNASLMGUEY-UHFFFAOYSA-N
XLogP4.29
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,4,4-trimethylpentyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(2,4,4-trimethylpentyl)-1,3-oxazole-5-carboxylic acid (CID 114373050) is 4-tert-butyl-2-(2,4,4-trimethylpentyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(2,4,4-trimethylpentyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(2,4,4-trimethylpentyl)-1,3-oxazole-5-carboxylic acid is CC(Cc1nc(C(C)(C)C)c(C(=O)O)o1)CC(C)(C)C.
What is the InChIKey of 4-tert-butyl-2-(2,4,4-trimethylpentyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is COLSNNASLMGUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-10(9-15(2,3)4)8-11-17-13(16(5,6)7)12(20-11)14(18)19/h10H,8-9H2,1-7H3,(H,18,19).
What are the key properties of 4-tert-butyl-2-(2,4,4-trimethylpentyl)-1,3-oxazole-5-carboxylic acid?
4-tert-butyl-2-(2,4,4-trimethylpentyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 281.40 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2,4,4-trimethylpentyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114373050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).