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

C17H29BO2 — CID 164510855

IUPAC2-(3-hex-5-enyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CCCCCC12CC(B3OC(C)(C)C(C)(C)O3)(C1)C2
InChIInChI=1S/C17H29BO2/c1-6-7-8-9-10-16-11-17(12-16,13-16)18-19-14(2,3)15(4,5)20-18/h6H,1,7-13H2,2-5H3
InChIKeyITRDEEXGLOBWAM-UHFFFAOYSA-N
MW276.23 g/mol
LogP4.75
Rot. Bonds6

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

2-(3-hex-5-enyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 164510855) has the molecular formula C17H29BO2 and a molecular weight of 276.23 g/mol. Its IUPAC name is 2-(3-hex-5-enyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-hex-5-enyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID164510855
Molecular FormulaC17H29BO2
Molecular Weight276.23 g/mol
Exact Mass276.23
IUPAC Name2-(3-hex-5-enyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CCCCCC12CC(B3OC(C)(C)C(C)(C)O3)(C1)C2
InChIInChI=1S/C17H29BO2/c1-6-7-8-9-10-16-11-17(12-16,13-16)18-19-14(2,3)15(4,5)20-18/h6H,1,7-13H2,2-5H3
InChIKeyITRDEEXGLOBWAM-UHFFFAOYSA-N
XLogP4.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-Dipropylpent-4-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 122366992
2-((1s,3s)-1-Cyclohexyl-3-vinylcyclobutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134821151
4,4,5,5-Tetramethyl-2-[1-(spiro[3.5]nonan-2-yl)vinyl]-1,3,2-dioxaborolane
CID 138981013
2-[1-(3,3-Dipropylcyclobutyl)vinyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138981016
(+/-)-2-(2-Cyclopropyl-3-vinylbicyclo[1.1.1]pentan-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156009374
2-((1-Allylcyclohexyl)methyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162407516
(E)-4,4,5,5-tetramethyl-2-(3-(oct-1-en-1-yl)bicyclo[1.1.1]pentan-1-yl)-1,3,2-dioxaborolane
CID 164510841
2-(3-(But-3-en-1-yl)bicyclo[1.1.1]pentan-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164510880
4,4,5,5-Tetramethyl-2-[2-(1-methylcycloheptyl)ethenyl]-1,3,2-dioxaborolane
CID 133629100
2-(2-Cyclopropyl-3-vinylbicyclo[1.1.1]pentan-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163321229
2-[2,2-Di(cyclobutyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 133629179
4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane
CID 164510862

Frequently Asked Questions

What is the IUPAC name of 2-(3-hex-5-enyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-hex-5-enyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 164510855) is 2-(3-hex-5-enyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-hex-5-enyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-hex-5-enyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=CCCCCC12CC(B3OC(C)(C)C(C)(C)O3)(C1)C2.
What is the InChIKey of 2-(3-hex-5-enyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ITRDEEXGLOBWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BO2/c1-6-7-8-9-10-16-11-17(12-16,13-16)18-19-14(2,3)15(4,5)20-18/h6H,1,7-13H2,2-5H3.
What are the key properties of 2-(3-hex-5-enyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-hex-5-enyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 276.23 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hex-5-enyl-1-bicyclo[1.1.1]pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 164510855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).