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

C10H17BO2 — CID 53230236

IUPAC2-but-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCC#CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C10H17BO2/c1-6-7-8-11-12-9(2,3)10(4,5)13-11/h6H2,1-5H3
InChIKeyMNPPDEKCCSRVEX-UHFFFAOYSA-N
MW180.06 g/mol
LogP2.03
Rot. Bonds

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

2-but-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 53230236) has the molecular formula C10H17BO2 and a molecular weight of 180.06 g/mol. Its IUPAC name is 2-but-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-but-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID53230236
Molecular FormulaC10H17BO2
Molecular Weight180.06 g/mol
Exact Mass180.13
IUPAC Name2-but-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCC#CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C10H17BO2/c1-6-7-8-11-12-9(2,3)10(4,5)13-11/h6H2,1-5H3
InChIKeyMNPPDEKCCSRVEX-UHFFFAOYSA-N
XLogP2.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.06
LogP ≤ 52.03
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-but-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-but-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 53230236) is 2-but-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-but-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-but-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCC#CB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-but-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is MNPPDEKCCSRVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BO2/c1-6-7-8-11-12-9(2,3)10(4,5)13-11/h6H2,1-5H3.
What are the key properties of 2-but-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-but-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 180.06 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 53230236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).