2-ethyl-5,5-dimethyl-1,3,2-dioxaborinane

C7H15BO2 — CID 544611

IUPAC2-ethyl-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCCB1OCC(C)(C)CO1
InChIInChI=1S/C7H15BO2/c1-4-8-9-5-7(2,3)6-10-8/h4-6H2,1-3H3
InChIKeyGIHHDOQPSQHURB-UHFFFAOYSA-N
MW142.01 g/mol
LogP1.57
Rot. Bonds1

About 2-ethyl-5,5-dimethyl-1,3,2-dioxaborinane

2-ethyl-5,5-dimethyl-1,3,2-dioxaborinane (PubChem CID 544611) has the molecular formula C7H15BO2 and a molecular weight of 142.01 g/mol. Its IUPAC name is 2-ethyl-5,5-dimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-ethyl-5,5-dimethyl-1,3,2-dioxaborinane
PubChem CID544611
Molecular FormulaC7H15BO2
Molecular Weight142.01 g/mol
Exact Mass142.12
IUPAC Name2-ethyl-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCCB1OCC(C)(C)CO1
InChIInChI=1S/C7H15BO2/c1-4-8-9-5-7(2,3)6-10-8/h4-6H2,1-3H3
InChIKeyGIHHDOQPSQHURB-UHFFFAOYSA-N
XLogP1.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.01
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,5-dimethyl-1,3,2-dioxaborinane?
The IUPAC name of 2-ethyl-5,5-dimethyl-1,3,2-dioxaborinane (CID 544611) is 2-ethyl-5,5-dimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-ethyl-5,5-dimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-ethyl-5,5-dimethyl-1,3,2-dioxaborinane is CCB1OCC(C)(C)CO1.
What is the InChIKey of 2-ethyl-5,5-dimethyl-1,3,2-dioxaborinane?
The InChIKey is GIHHDOQPSQHURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BO2/c1-4-8-9-5-7(2,3)6-10-8/h4-6H2,1-3H3.
What are the key properties of 2-ethyl-5,5-dimethyl-1,3,2-dioxaborinane?
2-ethyl-5,5-dimethyl-1,3,2-dioxaborinane has a molecular weight of 142.01 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,5-dimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 544611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).