4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane

C16H25BO2 — CID 91070773

IUPAC4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(C)C
InChIInChI=1S/C16H25BO2/c1-11(2)14-9-8-13(10-12(14)3)17-18-15(4,5)16(6,7)19-17/h8-11H,1-7H3
InChIKeyMSJXDMCPAULZLY-UHFFFAOYSA-N
MW260.19 g/mol
LogP3.42
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane (PubChem CID 91070773) has the molecular formula C16H25BO2 and a molecular weight of 260.19 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane
PubChem CID91070773
Molecular FormulaC16H25BO2
Molecular Weight260.19 g/mol
Exact Mass260.19
IUPAC Name4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(C)C
InChIInChI=1S/C16H25BO2/c1-11(2)14-9-8-13(10-12(14)3)17-18-15(4,5)16(6,7)19-17/h8-11H,1-7H3
InChIKeyMSJXDMCPAULZLY-UHFFFAOYSA-N
XLogP3.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Biphenylyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11989651
4,4,5,5-tetramethyl-2-((E)-2-phenylethenyl)-1,3,2-dioxaborolane
CID 5708413
4,4,5,5-Tetramethyl-2-(4-nonylphenyl)-1,3,2-dioxaborolane
CID 57391611
2-(4'-Fluoro-[1,1'-biphenyl]-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 57396519
(E)-2-(2,4-Difluorostyryl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 16218154
4-tert-Butylphenylboronic acid pinacol ester
CID 2757248
4,4,5,5-Tetramethyl-2-(naphthalen-1-yl)-1,3,2-dioxaborolane
CID 2760174
4,4,5,5-Tetramethyl-2-(m-tolyl)-1,3,2-dioxaborolane
CID 2760598
4,4,5,5-Tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 2760604
4,4,5,5-Tetramethyl-2-(4-(trifluoromethyl)phenyl)-1,3,2-dioxaborolane
CID 2760605
4,4,5,5-Tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 2774016
2-Benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 3864964

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane (CID 91070773) is 4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane?
The InChIKey is MSJXDMCPAULZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BO2/c1-11(2)14-9-8-13(10-12(14)3)17-18-15(4,5)16(6,7)19-17/h8-11H,1-7H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane has a molecular weight of 260.19 g/mol, XLogP of 3.42, 2 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-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 91070773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).