2-hex-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H21BO2 — CID 10987478

IUPAC2-hex-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCC#CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H21BO2/c1-6-7-8-9-10-13-14-11(2,3)12(4,5)15-13/h6-8H2,1-5H3
InChIKeyRYRRXQHUSGAWQX-UHFFFAOYSA-N
MW208.11 g/mol
LogP2.81
Rot. Bonds2

About 2-hex-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-hex-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 10987478) has the molecular formula C12H21BO2 and a molecular weight of 208.11 g/mol. Its IUPAC name is 2-hex-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-hex-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID10987478
Molecular FormulaC12H21BO2
Molecular Weight208.11 g/mol
Exact Mass208.16
IUPAC Name2-hex-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCC#CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H21BO2/c1-6-7-8-9-10-13-14-11(2,3)12(4,5)15-13/h6-8H2,1-5H3
InChIKeyRYRRXQHUSGAWQX-UHFFFAOYSA-N
XLogP2.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.11
LogP ≤ 52.81
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-hex-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-hex-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 10987478) is 2-hex-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-hex-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-hex-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCC#CB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-hex-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RYRRXQHUSGAWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BO2/c1-6-7-8-9-10-13-14-11(2,3)12(4,5)15-13/h6-8H2,1-5H3.
What are the key properties of 2-hex-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-hex-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 208.11 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 10987478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).