5-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)pentanoic acid

C12H15BO4 — CID 53324587

IUPAC5-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)pentanoic acid
SMILESO=C(O)CCCCc1cccc2c1B(O)OC2
InChIInChI=1S/C12H15BO4/c14-11(15)7-2-1-4-9-5-3-6-10-8-17-13(16)12(9)10/h3,5-6,16H,1-2,4,7-8H2,(H,14,15)
InChIKeyGBANZPFPZCCTDM-UHFFFAOYSA-N
MW234.06 g/mol
LogP0.70
Rot. Bonds5

About 5-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)pentanoic acid

5-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)pentanoic acid (PubChem CID 53324587) has the molecular formula C12H15BO4 and a molecular weight of 234.06 g/mol. Its IUPAC name is 5-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)pentanoic acid.

Molecular Properties

Compound Name5-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)pentanoic acid
PubChem CID53324587
Molecular FormulaC12H15BO4
Molecular Weight234.06 g/mol
Exact Mass234.11
IUPAC Name5-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)pentanoic acid
SMILESO=C(O)CCCCc1cccc2c1B(O)OC2
InChIInChI=1S/C12H15BO4/c14-11(15)7-2-1-4-9-5-3-6-10-8-17-13(16)12(9)10/h3,5-6,16H,1-2,4,7-8H2,(H,14,15)
InChIKeyGBANZPFPZCCTDM-UHFFFAOYSA-N
XLogP0.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.06
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)pentanoic acid?
The IUPAC name of 5-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)pentanoic acid (CID 53324587) is 5-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)pentanoic acid.
What is the SMILES notation for 5-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)pentanoic acid?
The canonical SMILES for 5-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)pentanoic acid is O=C(O)CCCCc1cccc2c1B(O)OC2.
What is the InChIKey of 5-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)pentanoic acid?
The InChIKey is GBANZPFPZCCTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BO4/c14-11(15)7-2-1-4-9-5-3-6-10-8-17-13(16)12(9)10/h3,5-6,16H,1-2,4,7-8H2,(H,14,15).
What are the key properties of 5-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)pentanoic acid?
5-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)pentanoic acid has a molecular weight of 234.06 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)pentanoic acid is sourced from PubChem (CID 53324587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).