2-[1-fluoro-3-methyl-3-(oxan-4-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H28BFO3 — CID 171110458

IUPAC2-[1-fluoro-3-methyl-3-(oxan-4-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)C1CCOCC1
InChIInChI=1S/C16H28BFO3/c1-14(2,12-7-9-19-10-8-12)11-13(18)17-20-15(3,4)16(5,6)21-17/h11-12H,7-10H2,1-6H3
InChIKeyJQWCGLRPPVZRNE-UHFFFAOYSA-N
MW298.21 g/mol
LogP3.92
Rot. Bonds3

About 2-[1-fluoro-3-methyl-3-(oxan-4-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-fluoro-3-methyl-3-(oxan-4-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110458) has the molecular formula C16H28BFO3 and a molecular weight of 298.21 g/mol. Its IUPAC name is 2-[1-fluoro-3-methyl-3-(oxan-4-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-fluoro-3-methyl-3-(oxan-4-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171110458
Molecular FormulaC16H28BFO3
Molecular Weight298.21 g/mol
Exact Mass298.21
IUPAC Name2-[1-fluoro-3-methyl-3-(oxan-4-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)C1CCOCC1
InChIInChI=1S/C16H28BFO3/c1-14(2,12-7-9-19-10-8-12)11-13(18)17-20-15(3,4)16(5,6)21-17/h11-12H,7-10H2,1-6H3
InChIKeyJQWCGLRPPVZRNE-UHFFFAOYSA-N
XLogP3.92
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-3-methyl-3-(oxan-4-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1-fluoro-3-methyl-3-(oxan-4-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110458) is 2-[1-fluoro-3-methyl-3-(oxan-4-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-fluoro-3-methyl-3-(oxan-4-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-fluoro-3-methyl-3-(oxan-4-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)C1CCOCC1.
What is the InChIKey of 2-[1-fluoro-3-methyl-3-(oxan-4-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JQWCGLRPPVZRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BFO3/c1-14(2,12-7-9-19-10-8-12)11-13(18)17-20-15(3,4)16(5,6)21-17/h11-12H,7-10H2,1-6H3.
What are the key properties of 2-[1-fluoro-3-methyl-3-(oxan-4-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-fluoro-3-methyl-3-(oxan-4-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 298.21 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-fluoro-3-methyl-3-(oxan-4-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).