4,4,6-trimethyl-1,3,2-dioxaborinane

C6H13BO2 — CID 2760819

IUPAC4,4,6-trimethyl-1,3,2-dioxaborinane
SMILESCC1CC(C)(C)OBO1
InChIInChI=1S/C6H13BO2/c1-5-4-6(2,3)9-7-8-5/h5,7H,4H2,1-3H3
InChIKeyARSUQHZDPBOKDP-UHFFFAOYSA-N
MW127.98 g/mol
LogP0.86
Rot. Bonds

About 4,4,6-trimethyl-1,3,2-dioxaborinane

4,4,6-trimethyl-1,3,2-dioxaborinane (PubChem CID 2760819) has the molecular formula C6H13BO2 and a molecular weight of 127.98 g/mol. Its IUPAC name is 4,4,6-trimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name4,4,6-trimethyl-1,3,2-dioxaborinane
PubChem CID2760819
Molecular FormulaC6H13BO2
Molecular Weight127.98 g/mol
Exact Mass128.10
IUPAC Name4,4,6-trimethyl-1,3,2-dioxaborinane
SMILESCC1CC(C)(C)OBO1
InChIInChI=1S/C6H13BO2/c1-5-4-6(2,3)9-7-8-5/h5,7H,4H2,1-3H3
InChIKeyARSUQHZDPBOKDP-UHFFFAOYSA-N
XLogP0.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.98
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,6-trimethyl-1,3,2-dioxaborinane 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 4,4,6-trimethyl-1,3,2-dioxaborinane?
The IUPAC name of 4,4,6-trimethyl-1,3,2-dioxaborinane (CID 2760819) is 4,4,6-trimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 4,4,6-trimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 4,4,6-trimethyl-1,3,2-dioxaborinane is CC1CC(C)(C)OBO1.
What is the InChIKey of 4,4,6-trimethyl-1,3,2-dioxaborinane?
The InChIKey is ARSUQHZDPBOKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BO2/c1-5-4-6(2,3)9-7-8-5/h5,7H,4H2,1-3H3.
What are the key properties of 4,4,6-trimethyl-1,3,2-dioxaborinane?
4,4,6-trimethyl-1,3,2-dioxaborinane has a molecular weight of 127.98 g/mol, XLogP of 0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6-trimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 2760819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).