2-(1-fluoro-3,3-dimethyloct-1-en-7-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H26BFO2 — CID 171110474

IUPAC2-(1-fluoro-3,3-dimethyloct-1-en-7-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC#CCCCC(C)(C)C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H26BFO2/c1-8-9-10-11-14(2,3)12-13(18)17-19-15(4,5)16(6,7)20-17/h1,12H,9-11H2,2-7H3
InChIKeyPAYPTYWFVKQLDE-UHFFFAOYSA-N
MW280.19 g/mol
LogP4.30
Rot. Bonds5

About 2-(1-fluoro-3,3-dimethyloct-1-en-7-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(1-fluoro-3,3-dimethyloct-1-en-7-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110474) has the molecular formula C16H26BFO2 and a molecular weight of 280.19 g/mol. Its IUPAC name is 2-(1-fluoro-3,3-dimethyloct-1-en-7-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(1-fluoro-3,3-dimethyloct-1-en-7-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171110474
Molecular FormulaC16H26BFO2
Molecular Weight280.19 g/mol
Exact Mass280.20
IUPAC Name2-(1-fluoro-3,3-dimethyloct-1-en-7-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC#CCCCC(C)(C)C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H26BFO2/c1-8-9-10-11-14(2,3)12-13(18)17-19-15(4,5)16(6,7)20-17/h1,12H,9-11H2,2-7H3
InChIKeyPAYPTYWFVKQLDE-UHFFFAOYSA-N
XLogP4.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 54.30
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-fluoro-3,3-dimethyloct-1-en-7-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(1-fluoro-3,3-dimethyloct-1-en-7-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110474) is 2-(1-fluoro-3,3-dimethyloct-1-en-7-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(1-fluoro-3,3-dimethyloct-1-en-7-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(1-fluoro-3,3-dimethyloct-1-en-7-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C#CCCCC(C)(C)C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(1-fluoro-3,3-dimethyloct-1-en-7-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PAYPTYWFVKQLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BFO2/c1-8-9-10-11-14(2,3)12-13(18)17-19-15(4,5)16(6,7)20-17/h1,12H,9-11H2,2-7H3.
What are the key properties of 2-(1-fluoro-3,3-dimethyloct-1-en-7-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(1-fluoro-3,3-dimethyloct-1-en-7-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 280.19 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoro-3,3-dimethyloct-1-en-7-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).