4,4,5,5-tetramethyl-2-(3-methylphenyl)-1,3,2-dioxaborolane

C13H19BO2 — CID 2760598

IUPAC4,4,5,5-tetramethyl-2-(3-methylphenyl)-1,3,2-dioxaborolane
SMILESCc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C13H19BO2/c1-10-7-6-8-11(9-10)14-15-12(2,3)13(4,5)16-14/h6-9H,1-5H3
InChIKeyXDKYCZBGHPGKEP-UHFFFAOYSA-N
MW218.11 g/mol
LogP2.29
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-(3-methylphenyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(3-methylphenyl)-1,3,2-dioxaborolane (PubChem CID 2760598) has the molecular formula C13H19BO2 and a molecular weight of 218.11 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(3-methylphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(3-methylphenyl)-1,3,2-dioxaborolane
PubChem CID2760598
Molecular FormulaC13H19BO2
Molecular Weight218.11 g/mol
Exact Mass218.15
IUPAC Name4,4,5,5-tetramethyl-2-(3-methylphenyl)-1,3,2-dioxaborolane
SMILESCc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C13H19BO2/c1-10-7-6-8-11(9-10)14-15-12(2,3)13(4,5)16-14/h6-9H,1-5H3
InChIKeyXDKYCZBGHPGKEP-UHFFFAOYSA-N
XLogP2.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.11
LogP ≤ 52.29
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-methylphenyl)-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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(3-methylphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(3-methylphenyl)-1,3,2-dioxaborolane (CID 2760598) is 4,4,5,5-tetramethyl-2-(3-methylphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(3-methylphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(3-methylphenyl)-1,3,2-dioxaborolane is Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(3-methylphenyl)-1,3,2-dioxaborolane?
The InChIKey is XDKYCZBGHPGKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO2/c1-10-7-6-8-11(9-10)14-15-12(2,3)13(4,5)16-14/h6-9H,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(3-methylphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(3-methylphenyl)-1,3,2-dioxaborolane has a molecular weight of 218.11 g/mol, XLogP of 2.29, 1 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-methylphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 2760598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).