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

C11H13BO5 — CID 25131741

IUPAC4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butanoic acid
SMILESO=C(O)CCCOc1cccc2c1B(O)OC2
InChIInChI=1S/C11H13BO5/c13-10(14)5-2-6-16-9-4-1-3-8-7-17-12(15)11(8)9/h1,3-4,15H,2,5-7H2,(H,13,14)
InChIKeyAPCWROSBSLIDOT-UHFFFAOYSA-N
MW236.03 g/mol
LogP0.15
Rot. Bonds5

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

4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butanoic acid (PubChem CID 25131741) has the molecular formula C11H13BO5 and a molecular weight of 236.03 g/mol. Its IUPAC name is 4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butanoic acid.

Molecular Properties

Compound Name4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butanoic acid
PubChem CID25131741
Molecular FormulaC11H13BO5
Molecular Weight236.03 g/mol
Exact Mass236.09
IUPAC Name4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butanoic acid
SMILESO=C(O)CCCOc1cccc2c1B(O)OC2
InChIInChI=1S/C11H13BO5/c13-10(14)5-2-6-16-9-4-1-3-8-7-17-12(15)11(8)9/h1,3-4,15H,2,5-7H2,(H,13,14)
InChIKeyAPCWROSBSLIDOT-UHFFFAOYSA-N
XLogP0.15
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.03
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)oxy]butanoic acid?
The IUPAC name of 4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butanoic acid (CID 25131741) is 4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butanoic acid.
What is the SMILES notation for 4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butanoic acid?
The canonical SMILES for 4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butanoic acid is O=C(O)CCCOc1cccc2c1B(O)OC2.
What is the InChIKey of 4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butanoic acid?
The InChIKey is APCWROSBSLIDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BO5/c13-10(14)5-2-6-16-9-4-1-3-8-7-17-12(15)11(8)9/h1,3-4,15H,2,5-7H2,(H,13,14).
What are the key properties of 4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butanoic acid?
4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butanoic acid has a molecular weight of 236.03 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butanoic acid is sourced from PubChem (CID 25131741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).