5-tert-butyl-2-(3-methylpentan-3-yl)-1,3-benzoxazole

C17H25NO — CID 122642760

IUPAC5-tert-butyl-2-(3-methylpentan-3-yl)-1,3-benzoxazole
SMILESCCC(C)(CC)c1nc2cc(C(C)(C)C)ccc2o1
InChIInChI=1S/C17H25NO/c1-7-17(6,8-2)15-18-13-11-12(16(3,4)5)9-10-14(13)19-15/h9-11H,7-8H2,1-6H3
InChIKeyUUFBAEQVXRMVDW-UHFFFAOYSA-N
MW259.39 g/mol
LogP5.20
Rot. Bonds3

About 5-tert-butyl-2-(3-methylpentan-3-yl)-1,3-benzoxazole

5-tert-butyl-2-(3-methylpentan-3-yl)-1,3-benzoxazole (PubChem CID 122642760) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 5-tert-butyl-2-(3-methylpentan-3-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-tert-butyl-2-(3-methylpentan-3-yl)-1,3-benzoxazole
PubChem CID122642760
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name5-tert-butyl-2-(3-methylpentan-3-yl)-1,3-benzoxazole
SMILESCCC(C)(CC)c1nc2cc(C(C)(C)C)ccc2o1
InChIInChI=1S/C17H25NO/c1-7-17(6,8-2)15-18-13-11-12(16(3,4)5)9-10-14(13)19-15/h9-11H,7-8H2,1-6H3
InChIKeyUUFBAEQVXRMVDW-UHFFFAOYSA-N
XLogP5.20
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.39
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(3-methylpentan-3-yl)-1,3-benzoxazole?
The IUPAC name of 5-tert-butyl-2-(3-methylpentan-3-yl)-1,3-benzoxazole (CID 122642760) is 5-tert-butyl-2-(3-methylpentan-3-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-tert-butyl-2-(3-methylpentan-3-yl)-1,3-benzoxazole?
The canonical SMILES for 5-tert-butyl-2-(3-methylpentan-3-yl)-1,3-benzoxazole is CCC(C)(CC)c1nc2cc(C(C)(C)C)ccc2o1.
What is the InChIKey of 5-tert-butyl-2-(3-methylpentan-3-yl)-1,3-benzoxazole?
The InChIKey is UUFBAEQVXRMVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-7-17(6,8-2)15-18-13-11-12(16(3,4)5)9-10-14(13)19-15/h9-11H,7-8H2,1-6H3.
What are the key properties of 5-tert-butyl-2-(3-methylpentan-3-yl)-1,3-benzoxazole?
5-tert-butyl-2-(3-methylpentan-3-yl)-1,3-benzoxazole has a molecular weight of 259.39 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(3-methylpentan-3-yl)-1,3-benzoxazole is sourced from PubChem (CID 122642760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).