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

C9H19BO2 — CID 13053053

IUPAC4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane
SMILESCC1CC(C)(C)OB(C(C)C)O1
InChIInChI=1S/C9H19BO2/c1-7(2)10-11-8(3)6-9(4,5)12-10/h7-8H,6H2,1-5H3
InChIKeySRRQSLBJDXLMKG-UHFFFAOYSA-N
MW170.06 g/mol
LogP2.49
Rot. Bonds1

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

4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane (PubChem CID 13053053) has the molecular formula C9H19BO2 and a molecular weight of 170.06 g/mol. Its IUPAC name is 4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane
PubChem CID13053053
Molecular FormulaC9H19BO2
Molecular Weight170.06 g/mol
Exact Mass170.15
IUPAC Name4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane
SMILESCC1CC(C)(C)OB(C(C)C)O1
InChIInChI=1S/C9H19BO2/c1-7(2)10-11-8(3)6-9(4,5)12-10/h7-8H,6H2,1-5H3
InChIKeySRRQSLBJDXLMKG-UHFFFAOYSA-N
XLogP2.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.06
LogP ≤ 52.49
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-2-propan-2-yl-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-2-propan-2-yl-1,3,2-dioxaborinane?
The IUPAC name of 4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane (CID 13053053) is 4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane.
What is the SMILES notation for 4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane?
The canonical SMILES for 4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane is CC1CC(C)(C)OB(C(C)C)O1.
What is the InChIKey of 4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane?
The InChIKey is SRRQSLBJDXLMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BO2/c1-7(2)10-11-8(3)6-9(4,5)12-10/h7-8H,6H2,1-5H3.
What are the key properties of 4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane?
4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane has a molecular weight of 170.06 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane is sourced from PubChem (CID 13053053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).