3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)pentanoic acid

C13H17NO4 — CID 57219775

IUPAC3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)pentanoic acid
SMILESCCC(CC(=O)O)C1(C)Nc2ccc(O)cc2O1
InChIInChI=1S/C13H17NO4/c1-3-8(6-12(16)17)13(2)14-10-5-4-9(15)7-11(10)18-13/h4-5,7-8,14-15H,3,6H2,1-2H3,(H,16,17)
InChIKeyRTXGGCVOCIOHRK-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.41
Rot. Bonds4

About 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)pentanoic acid

3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)pentanoic acid (PubChem CID 57219775) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)pentanoic acid.

Molecular Properties

Compound Name3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)pentanoic acid
PubChem CID57219775
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)pentanoic acid
SMILESCCC(CC(=O)O)C1(C)Nc2ccc(O)cc2O1
InChIInChI=1S/C13H17NO4/c1-3-8(6-12(16)17)13(2)14-10-5-4-9(15)7-11(10)18-13/h4-5,7-8,14-15H,3,6H2,1-2H3,(H,16,17)
InChIKeyRTXGGCVOCIOHRK-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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Related Compounds

3-[(2,4-Dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2885756
Ethyl-3-(2,3-dihydro-6-hydroxy-2-methyl-benzoxazol-2-yl)propanoate
CID 19994713
(2E)-2-(2-butylhexylidene)-3H-1,3-benzoxazol-6-ol
CID 22733389
(2E)-2-(2-hexyloctylidene)-3H-1,3-benzoxazol-6-ol
CID 22733396
(2E)-2-(2-pentylheptylidene)-3H-1,3-benzoxazol-6-ol
CID 22733405
N-(2-hydroxy-4-prop-2-enoxyphenyl)-2-methylbutanamide
CID 23528179
N-[2-(6-hydroxy-3-methyl-2H-1,3-benzoxazol-2-yl)ethyl]cyclobutanecarboxamide
CID 54532574
(2-oxo-3H-1,3-benzoxazol-6-yl) acetate
CID 58341797
(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate
CID 58341838
(2-oxo-3H-1,3-benzoxazol-6-yl) 2-methylprop-2-enoate
CID 58341844
2-[(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)methyl]butanoic acid
CID 67922314
2-(2-butylhexylidene)-3H-1,3-benzoxazol-6-ol
CID 69832923

Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)pentanoic acid?
The IUPAC name of 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)pentanoic acid (CID 57219775) is 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)pentanoic acid.
What is the SMILES notation for 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)pentanoic acid?
The canonical SMILES for 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)pentanoic acid is CCC(CC(=O)O)C1(C)Nc2ccc(O)cc2O1.
What is the InChIKey of 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)pentanoic acid?
The InChIKey is RTXGGCVOCIOHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-8(6-12(16)17)13(2)14-10-5-4-9(15)7-11(10)18-13/h4-5,7-8,14-15H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)pentanoic acid?
3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)pentanoic 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 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)pentanoic acid is sourced from PubChem (CID 57219775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).