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

C16H25BO3 — CID 143517974

IUPAC2-[5-(ethoxymethyl)-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOCc1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H25BO3/c1-7-18-11-13-9-8-12(2)14(10-13)17-19-15(3,4)16(5,6)20-17/h8-10H,7,11H2,1-6H3
InChIKeySDJYZQHGGOCCJS-UHFFFAOYSA-N
MW276.19 g/mol
LogP2.83
Rot. Bonds4

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

2-[5-(ethoxymethyl)-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 143517974) has the molecular formula C16H25BO3 and a molecular weight of 276.19 g/mol. Its IUPAC name is 2-[5-(ethoxymethyl)-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[5-(ethoxymethyl)-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID143517974
Molecular FormulaC16H25BO3
Molecular Weight276.19 g/mol
Exact Mass276.19
IUPAC Name2-[5-(ethoxymethyl)-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOCc1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H25BO3/c1-7-18-11-13-9-8-12(2)14(10-13)17-19-15(3,4)16(5,6)20-17/h8-10H,7,11H2,1-6H3
InChIKeySDJYZQHGGOCCJS-UHFFFAOYSA-N
XLogP2.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5-(ethoxymethyl)-2-methylphenyl]-4,4,5,5-tetramethyl-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 2-[5-(ethoxymethyl)-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[5-(ethoxymethyl)-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 143517974) is 2-[5-(ethoxymethyl)-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[5-(ethoxymethyl)-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[5-(ethoxymethyl)-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCOCc1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-[5-(ethoxymethyl)-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is SDJYZQHGGOCCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BO3/c1-7-18-11-13-9-8-12(2)14(10-13)17-19-15(3,4)16(5,6)20-17/h8-10H,7,11H2,1-6H3.
What are the key properties of 2-[5-(ethoxymethyl)-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[5-(ethoxymethyl)-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 276.19 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(ethoxymethyl)-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 143517974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).