2-(3,3-dimethylbut-1-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H21BO2 — CID 11830626

IUPAC2-(3,3-dimethylbut-1-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)C#CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H21BO2/c1-10(2,3)8-9-13-14-11(4,5)12(6,7)15-13/h1-7H3
InChIKeyOHUIXIILHRVORA-UHFFFAOYSA-N
MW208.11 g/mol
LogP2.67
Rot. Bonds

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

2-(3,3-dimethylbut-1-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 11830626) has the molecular formula C12H21BO2 and a molecular weight of 208.11 g/mol. Its IUPAC name is 2-(3,3-dimethylbut-1-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3,3-dimethylbut-1-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID11830626
Molecular FormulaC12H21BO2
Molecular Weight208.11 g/mol
Exact Mass208.16
IUPAC Name2-(3,3-dimethylbut-1-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)C#CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H21BO2/c1-10(2,3)8-9-13-14-11(4,5)12(6,7)15-13/h1-7H3
InChIKeyOHUIXIILHRVORA-UHFFFAOYSA-N
XLogP2.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.11
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbut-1-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3,3-dimethylbut-1-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 11830626) is 2-(3,3-dimethylbut-1-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3,3-dimethylbut-1-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3,3-dimethylbut-1-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C)C#CB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(3,3-dimethylbut-1-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is OHUIXIILHRVORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BO2/c1-10(2,3)8-9-13-14-11(4,5)12(6,7)15-13/h1-7H3.
What are the key properties of 2-(3,3-dimethylbut-1-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3,3-dimethylbut-1-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 208.11 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbut-1-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 11830626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).