2-(1-fluoro-4-methylhex-1-en-5-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H20BFO2 — CID 171110111

IUPAC2-(1-fluoro-4-methylhex-1-en-5-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC#CC(C)CC=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H20BFO2/c1-7-10(2)8-9-11(15)14-16-12(3,4)13(5,6)17-14/h1,9-10H,8H2,2-6H3
InChIKeySTYIGLRENLRGPI-UHFFFAOYSA-N
MW238.11 g/mol
LogP3.13
Rot. Bonds3

About 2-(1-fluoro-4-methylhex-1-en-5-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(1-fluoro-4-methylhex-1-en-5-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110111) has the molecular formula C13H20BFO2 and a molecular weight of 238.11 g/mol. Its IUPAC name is 2-(1-fluoro-4-methylhex-1-en-5-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(1-fluoro-4-methylhex-1-en-5-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171110111
Molecular FormulaC13H20BFO2
Molecular Weight238.11 g/mol
Exact Mass238.15
IUPAC Name2-(1-fluoro-4-methylhex-1-en-5-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC#CC(C)CC=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H20BFO2/c1-7-10(2)8-9-11(15)14-16-12(3,4)13(5,6)17-14/h1,9-10H,8H2,2-6H3
InChIKeySTYIGLRENLRGPI-UHFFFAOYSA-N
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.11
LogP ≤ 53.13
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-(1-fluoro-4-methylhex-1-en-5-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(1-fluoro-4-methylhex-1-en-5-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110111) is 2-(1-fluoro-4-methylhex-1-en-5-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(1-fluoro-4-methylhex-1-en-5-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(1-fluoro-4-methylhex-1-en-5-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C#CC(C)CC=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(1-fluoro-4-methylhex-1-en-5-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is STYIGLRENLRGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BFO2/c1-7-10(2)8-9-11(15)14-16-12(3,4)13(5,6)17-14/h1,9-10H,8H2,2-6H3.
What are the key properties of 2-(1-fluoro-4-methylhex-1-en-5-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(1-fluoro-4-methylhex-1-en-5-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 238.11 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoro-4-methylhex-1-en-5-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).