2-[(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)methyl]butanoic acid

C13H17NO4 — CID 67922314

IUPAC2-[(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)methyl]butanoic acid
SMILESCCC(CC1(C)Nc2ccc(O)cc2O1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-3-8(12(16)17)7-13(2)14-10-5-4-9(15)6-11(10)18-13/h4-6,8,14-15H,3,7H2,1-2H3,(H,16,17)
InChIKeyWGXYIJSUYATGFG-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.41
Rot. Bonds4

About 2-[(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)methyl]butanoic acid

2-[(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)methyl]butanoic acid (PubChem CID 67922314) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)methyl]butanoic acid
PubChem CID67922314
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)methyl]butanoic acid
SMILESCCC(CC1(C)Nc2ccc(O)cc2O1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-3-8(12(16)17)7-13(2)14-10-5-4-9(15)6-11(10)18-13/h4-6,8,14-15H,3,7H2,1-2H3,(H,16,17)
InChIKeyWGXYIJSUYATGFG-UHFFFAOYSA-N
XLogP2.41
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)methyl]butanoic acid?
The IUPAC name of 2-[(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)methyl]butanoic acid (CID 67922314) is 2-[(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)methyl]butanoic acid.
What is the SMILES notation for 2-[(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)methyl]butanoic acid?
The canonical SMILES for 2-[(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)methyl]butanoic acid is CCC(CC1(C)Nc2ccc(O)cc2O1)C(=O)O.
What is the InChIKey of 2-[(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)methyl]butanoic acid?
The InChIKey is WGXYIJSUYATGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-8(12(16)17)7-13(2)14-10-5-4-9(15)6-11(10)18-13/h4-6,8,14-15H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)methyl]butanoic acid?
2-[(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)methyl]butanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)methyl]butanoic acid is sourced from PubChem (CID 67922314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).