2-[2-(2,2-dimethylpropoxy)-5-propan-2-ylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H33BO3 — CID 123999843

IUPAC2-[2-(2,2-dimethylpropoxy)-5-propan-2-ylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)c1ccc(OCC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H33BO3/c1-14(2)15-10-11-17(22-13-18(3,4)5)16(12-15)21-23-19(6,7)20(8,9)24-21/h10-12,14H,13H2,1-9H3
InChIKeyACJFORNZXNYMJI-UHFFFAOYSA-N
MW332.29 g/mol
LogP4.53
Rot. Bonds4

About 2-[2-(2,2-dimethylpropoxy)-5-propan-2-ylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(2,2-dimethylpropoxy)-5-propan-2-ylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 123999843) has the molecular formula C20H33BO3 and a molecular weight of 332.29 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylpropoxy)-5-propan-2-ylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(2,2-dimethylpropoxy)-5-propan-2-ylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID123999843
Molecular FormulaC20H33BO3
Molecular Weight332.29 g/mol
Exact Mass332.25
IUPAC Name2-[2-(2,2-dimethylpropoxy)-5-propan-2-ylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)c1ccc(OCC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H33BO3/c1-14(2)15-10-11-17(22-13-18(3,4)5)16(12-15)21-23-19(6,7)20(8,9)24-21/h10-12,14H,13H2,1-9H3
InChIKeyACJFORNZXNYMJI-UHFFFAOYSA-N
XLogP4.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,2-dimethylpropoxy)-5-propan-2-ylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(2,2-dimethylpropoxy)-5-propan-2-ylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 123999843) is 2-[2-(2,2-dimethylpropoxy)-5-propan-2-ylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(2,2-dimethylpropoxy)-5-propan-2-ylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(2,2-dimethylpropoxy)-5-propan-2-ylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)c1ccc(OCC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-[2-(2,2-dimethylpropoxy)-5-propan-2-ylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ACJFORNZXNYMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BO3/c1-14(2)15-10-11-17(22-13-18(3,4)5)16(12-15)21-23-19(6,7)20(8,9)24-21/h10-12,14H,13H2,1-9H3.
What are the key properties of 2-[2-(2,2-dimethylpropoxy)-5-propan-2-ylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(2,2-dimethylpropoxy)-5-propan-2-ylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 332.29 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylpropoxy)-5-propan-2-ylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123999843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).