2-but-3-en-2-yl-1,3,2-dioxaborolane

C6H11BO2 — CID 12566602

IUPAC2-but-3-en-2-yl-1,3,2-dioxaborolane
SMILESC=CC(C)B1OCCO1
InChIInChI=1S/C6H11BO2/c1-3-6(2)7-8-4-5-9-7/h3,6H,1,4-5H2,2H3
InChIKeyPGTCDRXFOMCFDG-UHFFFAOYSA-N
MW125.96 g/mol
LogP1.10
Rot. Bonds2

About 2-but-3-en-2-yl-1,3,2-dioxaborolane

2-but-3-en-2-yl-1,3,2-dioxaborolane (PubChem CID 12566602) has the molecular formula C6H11BO2 and a molecular weight of 125.96 g/mol. Its IUPAC name is 2-but-3-en-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-but-3-en-2-yl-1,3,2-dioxaborolane
PubChem CID12566602
Molecular FormulaC6H11BO2
Molecular Weight125.96 g/mol
Exact Mass126.09
IUPAC Name2-but-3-en-2-yl-1,3,2-dioxaborolane
SMILESC=CC(C)B1OCCO1
InChIInChI=1S/C6H11BO2/c1-3-6(2)7-8-4-5-9-7/h3,6H,1,4-5H2,2H3
InChIKeyPGTCDRXFOMCFDG-UHFFFAOYSA-N
XLogP1.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.96
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-en-2-yl-1,3,2-dioxaborolane?
The IUPAC name of 2-but-3-en-2-yl-1,3,2-dioxaborolane (CID 12566602) is 2-but-3-en-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-but-3-en-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for 2-but-3-en-2-yl-1,3,2-dioxaborolane is C=CC(C)B1OCCO1.
What is the InChIKey of 2-but-3-en-2-yl-1,3,2-dioxaborolane?
The InChIKey is PGTCDRXFOMCFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BO2/c1-3-6(2)7-8-4-5-9-7/h3,6H,1,4-5H2,2H3.
What are the key properties of 2-but-3-en-2-yl-1,3,2-dioxaborolane?
2-but-3-en-2-yl-1,3,2-dioxaborolane has a molecular weight of 125.96 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 12566602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).