4,4,5,5-tetramethyl-2-[(E)-4-phenylbut-1-enyl]-1,3,2-dioxaborolane

C16H23BO2 — CID 11076114

IUPAC4,4,5,5-tetramethyl-2-[(E)-4-phenylbut-1-enyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C/CCc2ccccc2)OC1(C)C
InChIInChI=1S/C16H23BO2/c1-15(2)16(3,4)19-17(18-15)13-9-8-12-14-10-6-5-7-11-14/h5-7,9-11,13H,8,12H2,1-4H3/b13-9+
InChIKeyXMYNGYPSTGHXEL-UKTHLTGXSA-N
MW258.17 g/mol
LogP3.81
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-[(E)-4-phenylbut-1-enyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(E)-4-phenylbut-1-enyl]-1,3,2-dioxaborolane (PubChem CID 11076114) has the molecular formula C16H23BO2 and a molecular weight of 258.17 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(E)-4-phenylbut-1-enyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(E)-4-phenylbut-1-enyl]-1,3,2-dioxaborolane
PubChem CID11076114
Molecular FormulaC16H23BO2
Molecular Weight258.17 g/mol
Exact Mass258.18
IUPAC Name4,4,5,5-tetramethyl-2-[(E)-4-phenylbut-1-enyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C/CCc2ccccc2)OC1(C)C
InChIInChI=1S/C16H23BO2/c1-15(2)16(3,4)19-17(18-15)13-9-8-12-14-10-6-5-7-11-14/h5-7,9-11,13H,8,12H2,1-4H3/b13-9+
InChIKeyXMYNGYPSTGHXEL-UKTHLTGXSA-N
XLogP3.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.17
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,4,5,5-tetramethyl-2-[(E)-4-phenylbut-1-enyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-4-phenylbut-1-enyl]-1,3,2-dioxaborolane (CID 11076114) is 4,4,5,5-tetramethyl-2-[(E)-4-phenylbut-1-enyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(E)-4-phenylbut-1-enyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(E)-4-phenylbut-1-enyl]-1,3,2-dioxaborolane is CC1(C)OB(/C=C/CCc2ccccc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(E)-4-phenylbut-1-enyl]-1,3,2-dioxaborolane?
The InChIKey is XMYNGYPSTGHXEL-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H23BO2/c1-15(2)16(3,4)19-17(18-15)13-9-8-12-14-10-6-5-7-11-14/h5-7,9-11,13H,8,12H2,1-4H3/b13-9+.
What are the key properties of 4,4,5,5-tetramethyl-2-[(E)-4-phenylbut-1-enyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(E)-4-phenylbut-1-enyl]-1,3,2-dioxaborolane has a molecular weight of 258.17 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(E)-4-phenylbut-1-enyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 11076114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).