4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butanoic acid

C11H13BO4 — CID 53321899

IUPAC4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butanoic acid
SMILESO=C(O)CCCc1cccc2c1B(O)OC2
InChIInChI=1S/C11H13BO4/c13-10(14)6-2-4-8-3-1-5-9-7-16-12(15)11(8)9/h1,3,5,15H,2,4,6-7H2,(H,13,14)
InChIKeyVQTZOVIRNSDFKU-UHFFFAOYSA-N
MW220.03 g/mol
LogP0.31
Rot. Bonds4

About 4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butanoic acid

4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butanoic acid (PubChem CID 53321899) has the molecular formula C11H13BO4 and a molecular weight of 220.03 g/mol. Its IUPAC name is 4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butanoic acid.

Molecular Properties

Compound Name4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butanoic acid
PubChem CID53321899
Molecular FormulaC11H13BO4
Molecular Weight220.03 g/mol
Exact Mass220.09
IUPAC Name4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butanoic acid
SMILESO=C(O)CCCc1cccc2c1B(O)OC2
InChIInChI=1S/C11H13BO4/c13-10(14)6-2-4-8-3-1-5-9-7-16-12(15)11(8)9/h1,3,5,15H,2,4,6-7H2,(H,13,14)
InChIKeyVQTZOVIRNSDFKU-UHFFFAOYSA-N
XLogP0.31
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.03
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butanoic acid?
The IUPAC name of 4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butanoic acid (CID 53321899) is 4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butanoic acid.
What is the SMILES notation for 4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butanoic acid?
The canonical SMILES for 4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butanoic acid is O=C(O)CCCc1cccc2c1B(O)OC2.
What is the InChIKey of 4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butanoic acid?
The InChIKey is VQTZOVIRNSDFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BO4/c13-10(14)6-2-4-8-3-1-5-9-7-16-12(15)11(8)9/h1,3,5,15H,2,4,6-7H2,(H,13,14).
What are the key properties of 4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butanoic acid?
4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butanoic acid has a molecular weight of 220.03 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butanoic acid is sourced from PubChem (CID 53321899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).