2-(3-methoxy-2,4,5-trimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H25BO3 — CID 174139274

IUPAC2-(3-methoxy-2,4,5-trimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1c(C)c(C)cc(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C16H25BO3/c1-10-9-13(12(3)14(18-8)11(10)2)17-19-15(4,5)16(6,7)20-17/h9H,1-8H3
InChIKeyZSMROTDNFOIFPB-UHFFFAOYSA-N
MW276.19 g/mol
LogP2.92
Rot. Bonds2

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

2-(3-methoxy-2,4,5-trimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 174139274) has the molecular formula C16H25BO3 and a molecular weight of 276.19 g/mol. Its IUPAC name is 2-(3-methoxy-2,4,5-trimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-methoxy-2,4,5-trimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID174139274
Molecular FormulaC16H25BO3
Molecular Weight276.19 g/mol
Exact Mass276.19
IUPAC Name2-(3-methoxy-2,4,5-trimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1c(C)c(C)cc(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C16H25BO3/c1-10-9-13(12(3)14(18-8)11(10)2)17-19-15(4,5)16(6,7)20-17/h9H,1-8H3
InChIKeyZSMROTDNFOIFPB-UHFFFAOYSA-N
XLogP2.92
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 52.92
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-(3-methoxy-2,4,5-trimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-methoxy-2,4,5-trimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 174139274) is 2-(3-methoxy-2,4,5-trimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-methoxy-2,4,5-trimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-methoxy-2,4,5-trimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1c(C)c(C)cc(B2OC(C)(C)C(C)(C)O2)c1C.
What is the InChIKey of 2-(3-methoxy-2,4,5-trimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ZSMROTDNFOIFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BO3/c1-10-9-13(12(3)14(18-8)11(10)2)17-19-15(4,5)16(6,7)20-17/h9H,1-8H3.
What are the key properties of 2-(3-methoxy-2,4,5-trimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-methoxy-2,4,5-trimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 276.19 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-2,4,5-trimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 174139274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).