2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H19BO2 — CID 3864964

IUPAC2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(Cc2ccccc2)OC1(C)C
InChIInChI=1S/C13H19BO2/c1-12(2)13(3,4)16-14(15-12)10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3
InChIKeyYCNQPAVKQPLZRS-UHFFFAOYSA-N
MW218.11 g/mol
LogP2.86
Rot. Bonds2

About 2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 3864964) has the molecular formula C13H19BO2 and a molecular weight of 218.11 g/mol. Its IUPAC name is 2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID3864964
Molecular FormulaC13H19BO2
Molecular Weight218.11 g/mol
Exact Mass218.15
IUPAC Name2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(Cc2ccccc2)OC1(C)C
InChIInChI=1S/C13H19BO2/c1-12(2)13(3,4)16-14(15-12)10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3
InChIKeyYCNQPAVKQPLZRS-UHFFFAOYSA-N
XLogP2.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.11
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 3864964) is 2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(Cc2ccccc2)OC1(C)C.
What is the InChIKey of 2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YCNQPAVKQPLZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO2/c1-12(2)13(3,4)16-14(15-12)10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3.
What are the key properties of 2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 218.11 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 3864964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).