2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid

C15H19NO3 — CID 81358696

IUPAC2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid
SMILESCC(Cc1nc2cc(C(=O)O)ccc2o1)C(C)(C)C
InChIInChI=1S/C15H19NO3/c1-9(15(2,3)4)7-13-16-11-8-10(14(17)18)5-6-12(11)19-13/h5-6,8-9H,7H2,1-4H3,(H,17,18)
InChIKeyOAEYDFYYPKDGLI-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.75
Rot. Bonds3

About 2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid

2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid (PubChem CID 81358696) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid
PubChem CID81358696
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid
SMILESCC(Cc1nc2cc(C(=O)O)ccc2o1)C(C)(C)C
InChIInChI=1S/C15H19NO3/c1-9(15(2,3)4)7-13-16-11-8-10(14(17)18)5-6-12(11)19-13/h5-6,8-9H,7H2,1-4H3,(H,17,18)
InChIKeyOAEYDFYYPKDGLI-UHFFFAOYSA-N
XLogP3.75
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid (CID 81358696) is 2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid is CC(Cc1nc2cc(C(=O)O)ccc2o1)C(C)(C)C.
What is the InChIKey of 2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is OAEYDFYYPKDGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-9(15(2,3)4)7-13-16-11-8-10(14(17)18)5-6-12(11)19-13/h5-6,8-9H,7H2,1-4H3,(H,17,18).
What are the key properties of 2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid?
2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 81358696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).