2-butyl-6-methyl-1,3,2-dioxaborinan-4-one

C8H15BO3 — CID 551048

IUPAC2-butyl-6-methyl-1,3,2-dioxaborinan-4-one
SMILESCCCCB1OC(=O)CC(C)O1
InChIInChI=1S/C8H15BO3/c1-3-4-5-9-11-7(2)6-8(10)12-9/h7H,3-6H2,1-2H3
InChIKeyWGOOHZHIMJLZBJ-UHFFFAOYSA-N
MW170.02 g/mol
LogP1.63
Rot. Bonds3

About 2-butyl-6-methyl-1,3,2-dioxaborinan-4-one

2-butyl-6-methyl-1,3,2-dioxaborinan-4-one (PubChem CID 551048) has the molecular formula C8H15BO3 and a molecular weight of 170.02 g/mol. Its IUPAC name is 2-butyl-6-methyl-1,3,2-dioxaborinan-4-one.

Molecular Properties

Compound Name2-butyl-6-methyl-1,3,2-dioxaborinan-4-one
PubChem CID551048
Molecular FormulaC8H15BO3
Molecular Weight170.02 g/mol
Exact Mass170.11
IUPAC Name2-butyl-6-methyl-1,3,2-dioxaborinan-4-one
SMILESCCCCB1OC(=O)CC(C)O1
InChIInChI=1S/C8H15BO3/c1-3-4-5-9-11-7(2)6-8(10)12-9/h7H,3-6H2,1-2H3
InChIKeyWGOOHZHIMJLZBJ-UHFFFAOYSA-N
XLogP1.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.02
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-butyl-6-methyl-1,3,2-dioxaborinan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-methyl-1,3,2-dioxaborinan-4-one?
The IUPAC name of 2-butyl-6-methyl-1,3,2-dioxaborinan-4-one (CID 551048) is 2-butyl-6-methyl-1,3,2-dioxaborinan-4-one.
What is the SMILES notation for 2-butyl-6-methyl-1,3,2-dioxaborinan-4-one?
The canonical SMILES for 2-butyl-6-methyl-1,3,2-dioxaborinan-4-one is CCCCB1OC(=O)CC(C)O1.
What is the InChIKey of 2-butyl-6-methyl-1,3,2-dioxaborinan-4-one?
The InChIKey is WGOOHZHIMJLZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BO3/c1-3-4-5-9-11-7(2)6-8(10)12-9/h7H,3-6H2,1-2H3.
What are the key properties of 2-butyl-6-methyl-1,3,2-dioxaborinan-4-one?
2-butyl-6-methyl-1,3,2-dioxaborinan-4-one has a molecular weight of 170.02 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-methyl-1,3,2-dioxaborinan-4-one is sourced from PubChem (CID 551048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).