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

C12H25BO2 — CID 15259989

IUPAC2-(3,3-dimethylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)CCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H25BO2/c1-10(2,3)8-9-13-14-11(4,5)12(6,7)15-13/h8-9H2,1-7H3
InChIKeyJAHKBUBFJVAEDA-UHFFFAOYSA-N
MW212.14 g/mol
LogP3.51
Rot. Bonds2

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

2-(3,3-dimethylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 15259989) has the molecular formula C12H25BO2 and a molecular weight of 212.14 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID15259989
Molecular FormulaC12H25BO2
Molecular Weight212.14 g/mol
Exact Mass212.19
IUPAC Name2-(3,3-dimethylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)CCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H25BO2/c1-10(2,3)8-9-13-14-11(4,5)12(6,7)15-13/h8-9H2,1-7H3
InChIKeyJAHKBUBFJVAEDA-UHFFFAOYSA-N
XLogP3.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.14
LogP ≤ 53.51
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-(3,3-dimethylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3,3-dimethylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 15259989) is 2-(3,3-dimethylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3,3-dimethylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C)CCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(3,3-dimethylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JAHKBUBFJVAEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BO2/c1-10(2,3)8-9-13-14-11(4,5)12(6,7)15-13/h8-9H2,1-7H3.
What are the key properties of 2-(3,3-dimethylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3,3-dimethylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 212.14 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 15259989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).