4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzene-1,3-diol

C14H19BO4 — CID 165468199

IUPAC4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzene-1,3-diol
SMILESCC1(C)OB(/C=C/c2ccc(O)cc2O)OC1(C)C
InChIInChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)8-7-10-5-6-11(16)9-12(10)17/h5-9,16-17H,1-4H3/b8-7+
InChIKeyHTXSEDQLWVRPSY-BQYQJAHWSA-N
MW262.11 g/mol
LogP2.74
Rot. Bonds2

About 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzene-1,3-diol

4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzene-1,3-diol (PubChem CID 165468199) has the molecular formula C14H19BO4 and a molecular weight of 262.11 g/mol. Its IUPAC name is 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzene-1,3-diol
PubChem CID165468199
Molecular FormulaC14H19BO4
Molecular Weight262.11 g/mol
Exact Mass262.14
IUPAC Name4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzene-1,3-diol
SMILESCC1(C)OB(/C=C/c2ccc(O)cc2O)OC1(C)C
InChIInChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)8-7-10-5-6-11(16)9-12(10)17/h5-9,16-17H,1-4H3/b8-7+
InChIKeyHTXSEDQLWVRPSY-BQYQJAHWSA-N
XLogP2.74
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 52.74
H-Bond Donors ≤ 52
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 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzene-1,3-diol (CID 165468199) is 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzene-1,3-diol is CC1(C)OB(/C=C/c2ccc(O)cc2O)OC1(C)C.
What is the InChIKey of 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzene-1,3-diol?
The InChIKey is HTXSEDQLWVRPSY-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)8-7-10-5-6-11(16)9-12(10)17/h5-9,16-17H,1-4H3/b8-7+.
What are the key properties of 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzene-1,3-diol?
4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzene-1,3-diol has a molecular weight of 262.11 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzene-1,3-diol is sourced from PubChem (CID 165468199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).