2-oct-2-ynyl-1,3,2-dioxaborinane

C11H19BO2 — CID 86180309

IUPAC2-oct-2-ynyl-1,3,2-dioxaborinane
SMILESCCCCCC#CCB1OCCCO1
InChIInChI=1S/C11H19BO2/c1-2-3-4-5-6-7-9-12-13-10-8-11-14-12/h2-5,8-11H2,1H3
InChIKeyDUNMSJFDQNZRRS-UHFFFAOYSA-N
MW194.08 g/mol
LogP2.50
Rot. Bonds4

About 2-oct-2-ynyl-1,3,2-dioxaborinane

2-oct-2-ynyl-1,3,2-dioxaborinane (PubChem CID 86180309) has the molecular formula C11H19BO2 and a molecular weight of 194.08 g/mol. Its IUPAC name is 2-oct-2-ynyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-oct-2-ynyl-1,3,2-dioxaborinane
PubChem CID86180309
Molecular FormulaC11H19BO2
Molecular Weight194.08 g/mol
Exact Mass194.15
IUPAC Name2-oct-2-ynyl-1,3,2-dioxaborinane
SMILESCCCCCC#CCB1OCCCO1
InChIInChI=1S/C11H19BO2/c1-2-3-4-5-6-7-9-12-13-10-8-11-14-12/h2-5,8-11H2,1H3
InChIKeyDUNMSJFDQNZRRS-UHFFFAOYSA-N
XLogP2.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.08
LogP ≤ 52.50
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-oct-2-ynyl-1,3,2-dioxaborinane?
The IUPAC name of 2-oct-2-ynyl-1,3,2-dioxaborinane (CID 86180309) is 2-oct-2-ynyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-oct-2-ynyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-oct-2-ynyl-1,3,2-dioxaborinane is CCCCCC#CCB1OCCCO1.
What is the InChIKey of 2-oct-2-ynyl-1,3,2-dioxaborinane?
The InChIKey is DUNMSJFDQNZRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BO2/c1-2-3-4-5-6-7-9-12-13-10-8-11-14-12/h2-5,8-11H2,1H3.
What are the key properties of 2-oct-2-ynyl-1,3,2-dioxaborinane?
2-oct-2-ynyl-1,3,2-dioxaborinane has a molecular weight of 194.08 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oct-2-ynyl-1,3,2-dioxaborinane is sourced from PubChem (CID 86180309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).