2-(1-fluoro-3,3-dimethylhept-1-en-6-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H24BFO2 — CID 171110473

IUPAC2-(1-fluoro-3,3-dimethylhept-1-en-6-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC#CCCC(C)(C)C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H24BFO2/c1-8-9-10-13(2,3)11-12(17)16-18-14(4,5)15(6,7)19-16/h1,11H,9-10H2,2-7H3
InChIKeyPLJFUQMJPNXPRK-UHFFFAOYSA-N
MW266.16 g/mol
LogP3.91
Rot. Bonds4

About 2-(1-fluoro-3,3-dimethylhept-1-en-6-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(1-fluoro-3,3-dimethylhept-1-en-6-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110473) has the molecular formula C15H24BFO2 and a molecular weight of 266.16 g/mol. Its IUPAC name is 2-(1-fluoro-3,3-dimethylhept-1-en-6-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(1-fluoro-3,3-dimethylhept-1-en-6-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171110473
Molecular FormulaC15H24BFO2
Molecular Weight266.16 g/mol
Exact Mass266.19
IUPAC Name2-(1-fluoro-3,3-dimethylhept-1-en-6-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC#CCCC(C)(C)C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H24BFO2/c1-8-9-10-13(2,3)11-12(17)16-18-14(4,5)15(6,7)19-16/h1,11H,9-10H2,2-7H3
InChIKeyPLJFUQMJPNXPRK-UHFFFAOYSA-N
XLogP3.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.16
LogP ≤ 53.91
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-3,3-dimethylhept-1-en-6-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(1-fluoro-3,3-dimethylhept-1-en-6-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110473) is 2-(1-fluoro-3,3-dimethylhept-1-en-6-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(1-fluoro-3,3-dimethylhept-1-en-6-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(1-fluoro-3,3-dimethylhept-1-en-6-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C#CCCC(C)(C)C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(1-fluoro-3,3-dimethylhept-1-en-6-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PLJFUQMJPNXPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BFO2/c1-8-9-10-13(2,3)11-12(17)16-18-14(4,5)15(6,7)19-16/h1,11H,9-10H2,2-7H3.
What are the key properties of 2-(1-fluoro-3,3-dimethylhept-1-en-6-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(1-fluoro-3,3-dimethylhept-1-en-6-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 266.16 g/mol, XLogP of 3.91, 4 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-dimethylhept-1-en-6-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).