2-(2-cyclopropyl-3-ethenyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H25BO2 — CID 163321229

IUPAC2-(2-cyclopropyl-3-ethenyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CC12CC(B3OC(C)(C)C(C)(C)O3)(C1)C2C1CC1
InChIInChI=1S/C16H25BO2/c1-6-15-9-16(10-15,12(15)11-7-8-11)17-18-13(2,3)14(4,5)19-17/h6,11-12H,1,7-10H2,2-5H3
InChIKeyMWBAZKFWUPSCLP-UHFFFAOYSA-N
MW260.19 g/mol
LogP3.83
Rot. Bonds3

About 2-(2-cyclopropyl-3-ethenyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(2-cyclopropyl-3-ethenyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 163321229) has the molecular formula C16H25BO2 and a molecular weight of 260.19 g/mol. Its IUPAC name is 2-(2-cyclopropyl-3-ethenyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2-cyclopropyl-3-ethenyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID163321229
Molecular FormulaC16H25BO2
Molecular Weight260.19 g/mol
Exact Mass260.19
IUPAC Name2-(2-cyclopropyl-3-ethenyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CC12CC(B3OC(C)(C)C(C)(C)O3)(C1)C2C1CC1
InChIInChI=1S/C16H25BO2/c1-6-15-9-16(10-15,12(15)11-7-8-11)17-18-13(2,3)14(4,5)19-17/h6,11-12H,1,7-10H2,2-5H3
InChIKeyMWBAZKFWUPSCLP-UHFFFAOYSA-N
XLogP3.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-3-ethenyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2-cyclopropyl-3-ethenyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 163321229) is 2-(2-cyclopropyl-3-ethenyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2-cyclopropyl-3-ethenyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2-cyclopropyl-3-ethenyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=CC12CC(B3OC(C)(C)C(C)(C)O3)(C1)C2C1CC1.
What is the InChIKey of 2-(2-cyclopropyl-3-ethenyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is MWBAZKFWUPSCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BO2/c1-6-15-9-16(10-15,12(15)11-7-8-11)17-18-13(2,3)14(4,5)19-17/h6,11-12H,1,7-10H2,2-5H3.
What are the key properties of 2-(2-cyclopropyl-3-ethenyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2-cyclopropyl-3-ethenyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 260.19 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-3-ethenyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 163321229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).