1-[(1-hydroxy-7-propyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one

C13H17BO4 — CID 90459081

IUPAC1-[(1-hydroxy-7-propyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
SMILESCCCc1c(OCC(C)=O)ccc2c1B(O)OC2
InChIInChI=1S/C13H17BO4/c1-3-4-11-12(17-7-9(2)15)6-5-10-8-18-14(16)13(10)11/h5-6,16H,3-4,7-8H2,1-2H3
InChIKeyNERXBZVOLGUYPY-UHFFFAOYSA-N
MW248.09 g/mol
LogP0.82
Rot. Bonds5

About 1-[(1-hydroxy-7-propyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one

1-[(1-hydroxy-7-propyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one (PubChem CID 90459081) has the molecular formula C13H17BO4 and a molecular weight of 248.09 g/mol. Its IUPAC name is 1-[(1-hydroxy-7-propyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one.

Molecular Properties

Compound Name1-[(1-hydroxy-7-propyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
PubChem CID90459081
Molecular FormulaC13H17BO4
Molecular Weight248.09 g/mol
Exact Mass248.12
IUPAC Name1-[(1-hydroxy-7-propyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
SMILESCCCc1c(OCC(C)=O)ccc2c1B(O)OC2
InChIInChI=1S/C13H17BO4/c1-3-4-11-12(17-7-9(2)15)6-5-10-8-18-14(16)13(10)11/h5-6,16H,3-4,7-8H2,1-2H3
InChIKeyNERXBZVOLGUYPY-UHFFFAOYSA-N
XLogP0.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.09
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[(1-hydroxy-7-propyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one?
The IUPAC name of 1-[(1-hydroxy-7-propyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one (CID 90459081) is 1-[(1-hydroxy-7-propyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one.
What is the SMILES notation for 1-[(1-hydroxy-7-propyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one?
The canonical SMILES for 1-[(1-hydroxy-7-propyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one is CCCc1c(OCC(C)=O)ccc2c1B(O)OC2.
What is the InChIKey of 1-[(1-hydroxy-7-propyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one?
The InChIKey is NERXBZVOLGUYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BO4/c1-3-4-11-12(17-7-9(2)15)6-5-10-8-18-14(16)13(10)11/h5-6,16H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[(1-hydroxy-7-propyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one?
1-[(1-hydroxy-7-propyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one has a molecular weight of 248.09 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxy-7-propyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one is sourced from PubChem (CID 90459081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).