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

C13H21BO2 — CID 14927834

IUPAC2-(2-cyclopentylethynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C#CC2CCCC2)OC1(C)C
InChIInChI=1S/C13H21BO2/c1-12(2)13(3,4)16-14(15-12)10-9-11-7-5-6-8-11/h11H,5-8H2,1-4H3
InChIKeyTUUSACNRPVJDFA-UHFFFAOYSA-N
MW220.12 g/mol
LogP2.81
Rot. Bonds

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

2-(2-cyclopentylethynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 14927834) has the molecular formula C13H21BO2 and a molecular weight of 220.12 g/mol. Its IUPAC name is 2-(2-cyclopentylethynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2-cyclopentylethynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID14927834
Molecular FormulaC13H21BO2
Molecular Weight220.12 g/mol
Exact Mass220.16
IUPAC Name2-(2-cyclopentylethynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C#CC2CCCC2)OC1(C)C
InChIInChI=1S/C13H21BO2/c1-12(2)13(3,4)16-14(15-12)10-9-11-7-5-6-8-11/h11H,5-8H2,1-4H3
InChIKeyTUUSACNRPVJDFA-UHFFFAOYSA-N
XLogP2.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.12
LogP ≤ 52.81
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-(2-cyclopentylethynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2-cyclopentylethynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 14927834) is 2-(2-cyclopentylethynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2-cyclopentylethynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2-cyclopentylethynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C#CC2CCCC2)OC1(C)C.
What is the InChIKey of 2-(2-cyclopentylethynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is TUUSACNRPVJDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BO2/c1-12(2)13(3,4)16-14(15-12)10-9-11-7-5-6-8-11/h11H,5-8H2,1-4H3.
What are the key properties of 2-(2-cyclopentylethynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2-cyclopentylethynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 220.12 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentylethynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 14927834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).