2-[2-(1,3-dioxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H21BO4 — CID 129321373

IUPAC2-[2-(1,3-dioxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccccc2C2OCCO2)OC1(C)C
InChIInChI=1S/C15H21BO4/c1-14(2)15(3,4)20-16(19-14)12-8-6-5-7-11(12)13-17-9-10-18-13/h5-8,13H,9-10H2,1-4H3
InChIKeyKQIXEAKZAOHAQS-UHFFFAOYSA-N
MW276.14 g/mol
LogP2.03
Rot. Bonds2

About 2-[2-(1,3-dioxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(1,3-dioxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 129321373) has the molecular formula C15H21BO4 and a molecular weight of 276.14 g/mol. Its IUPAC name is 2-[2-(1,3-dioxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(1,3-dioxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID129321373
Molecular FormulaC15H21BO4
Molecular Weight276.14 g/mol
Exact Mass276.15
IUPAC Name2-[2-(1,3-dioxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccccc2C2OCCO2)OC1(C)C
InChIInChI=1S/C15H21BO4/c1-14(2)15(3,4)20-16(19-14)12-8-6-5-7-11(12)13-17-9-10-18-13/h5-8,13H,9-10H2,1-4H3
InChIKeyKQIXEAKZAOHAQS-UHFFFAOYSA-N
XLogP2.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 52.03
H-Bond Donors ≤ 50
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-(1,3-dioxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(1,3-dioxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 129321373) is 2-[2-(1,3-dioxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(1,3-dioxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(1,3-dioxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccccc2C2OCCO2)OC1(C)C.
What is the InChIKey of 2-[2-(1,3-dioxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KQIXEAKZAOHAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BO4/c1-14(2)15(3,4)20-16(19-14)12-8-6-5-7-11(12)13-17-9-10-18-13/h5-8,13H,9-10H2,1-4H3.
What are the key properties of 2-[2-(1,3-dioxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(1,3-dioxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 276.14 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 129321373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).