4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid

C15H19BO4 — CID 175079119

IUPAC4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
SMILESCC1(C)OB(C=Cc2ccc(C(=O)O)cc2)OC1(C)C
InChIInChI=1S/C15H19BO4/c1-14(2)15(3,4)20-16(19-14)10-9-11-5-7-12(8-6-11)13(17)18/h5-10H,1-4H3,(H,17,18)
InChIKeyOXIIKCVKGYFFAD-UHFFFAOYSA-N
MW274.13 g/mol
LogP3.03
Rot. Bonds3

About 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid

4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid (PubChem CID 175079119) has the molecular formula C15H19BO4 and a molecular weight of 274.13 g/mol. Its IUPAC name is 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
PubChem CID175079119
Molecular FormulaC15H19BO4
Molecular Weight274.13 g/mol
Exact Mass274.14
IUPAC Name4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
SMILESCC1(C)OB(C=Cc2ccc(C(=O)O)cc2)OC1(C)C
InChIInChI=1S/C15H19BO4/c1-14(2)15(3,4)20-16(19-14)10-9-11-5-7-12(8-6-11)13(17)18/h5-10H,1-4H3,(H,17,18)
InChIKeyOXIIKCVKGYFFAD-UHFFFAOYSA-N
XLogP3.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 53.03
H-Bond Donors ≤ 51
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-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid?
The IUPAC name of 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid (CID 175079119) is 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid is CC1(C)OB(C=Cc2ccc(C(=O)O)cc2)OC1(C)C.
What is the InChIKey of 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid?
The InChIKey is OXIIKCVKGYFFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BO4/c1-14(2)15(3,4)20-16(19-14)10-9-11-5-7-12(8-6-11)13(17)18/h5-10H,1-4H3,(H,17,18).
What are the key properties of 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid?
4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid has a molecular weight of 274.13 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 175079119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).