2,2-dimethylpropoxy-(4-ethenylphenyl)borinic acid;ethane-1,2-diol

C15H25BO4 — CID 174913122

IUPAC2,2-dimethylpropoxy-(4-ethenylphenyl)borinic acid;ethane-1,2-diol
SMILESC=Cc1ccc(B(O)OCC(C)(C)C)cc1.OCCO
InChIInChI=1S/C13H19BO2.C2H6O2/c1-5-11-6-8-12(9-7-11)14(15)16-10-13(2,3)4;3-1-2-4/h5-9,15H,1,10H2,2-4H3;3-4H,1-2H2
InChIKeyXTGHIMPHEZOPQL-UHFFFAOYSA-N
MW280.17 g/mol
LogP1.05
Rot. Bonds5

About 2,2-dimethylpropoxy-(4-ethenylphenyl)borinic acid;ethane-1,2-diol

2,2-dimethylpropoxy-(4-ethenylphenyl)borinic acid;ethane-1,2-diol (PubChem CID 174913122) has the molecular formula C15H25BO4 and a molecular weight of 280.17 g/mol. Its IUPAC name is 2,2-dimethylpropoxy-(4-ethenylphenyl)borinic acid;ethane-1,2-diol.

Molecular Properties

Compound Name2,2-dimethylpropoxy-(4-ethenylphenyl)borinic acid;ethane-1,2-diol
PubChem CID174913122
Molecular FormulaC15H25BO4
Molecular Weight280.17 g/mol
Exact Mass280.18
IUPAC Name2,2-dimethylpropoxy-(4-ethenylphenyl)borinic acid;ethane-1,2-diol
SMILESC=Cc1ccc(B(O)OCC(C)(C)C)cc1.OCCO
InChIInChI=1S/C13H19BO2.C2H6O2/c1-5-11-6-8-12(9-7-11)14(15)16-10-13(2,3)4;3-1-2-4/h5-9,15H,1,10H2,2-4H3;3-4H,1-2H2
InChIKeyXTGHIMPHEZOPQL-UHFFFAOYSA-N
XLogP1.05
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 51.05
H-Bond Donors ≤ 53
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 2,2-dimethylpropoxy-(4-ethenylphenyl)borinic acid;ethane-1,2-diol?
The IUPAC name of 2,2-dimethylpropoxy-(4-ethenylphenyl)borinic acid;ethane-1,2-diol (CID 174913122) is 2,2-dimethylpropoxy-(4-ethenylphenyl)borinic acid;ethane-1,2-diol.
What is the SMILES notation for 2,2-dimethylpropoxy-(4-ethenylphenyl)borinic acid;ethane-1,2-diol?
The canonical SMILES for 2,2-dimethylpropoxy-(4-ethenylphenyl)borinic acid;ethane-1,2-diol is C=Cc1ccc(B(O)OCC(C)(C)C)cc1.OCCO.
What is the InChIKey of 2,2-dimethylpropoxy-(4-ethenylphenyl)borinic acid;ethane-1,2-diol?
The InChIKey is XTGHIMPHEZOPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO2.C2H6O2/c1-5-11-6-8-12(9-7-11)14(15)16-10-13(2,3)4;3-1-2-4/h5-9,15H,1,10H2,2-4H3;3-4H,1-2H2.
What are the key properties of 2,2-dimethylpropoxy-(4-ethenylphenyl)borinic acid;ethane-1,2-diol?
2,2-dimethylpropoxy-(4-ethenylphenyl)borinic acid;ethane-1,2-diol has a molecular weight of 280.17 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropoxy-(4-ethenylphenyl)borinic acid;ethane-1,2-diol is sourced from PubChem (CID 174913122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).