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

C6H12BO2 — CID 6365038

IUPAC—
SMILESCC1CC(C)(C)O[B]O1
InChIInChI=1S/C6H12BO2/c1-5-4-6(2,3)9-7-8-5/h5H,4H2,1-3H3
InChIKeyKZAMKXKKAYRGLP-UHFFFAOYSA-N
MW126.97 g/mol
LogP1.12
Rot. Bonds

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

4,4,6-Trimethyl-1,3,2-dioxaborinane (PubChem CID 6365038) has the molecular formula C6H12BO2 and a molecular weight of 126.97 g/mol.

Molecular Properties

Compound Name4,4,6-Trimethyl-1,3,2-dioxaborinane
PubChem CID6365038
Molecular FormulaC6H12BO2
Molecular Weight126.97 g/mol
Exact Mass127.09
IUPAC Name—
SMILESCC1CC(C)(C)O[B]O1
InChIInChI=1S/C6H12BO2/c1-5-4-6(2,3)9-7-8-5/h5H,4H2,1-3H3
InChIKeyKZAMKXKKAYRGLP-UHFFFAOYSA-N
XLogP1.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.97
LogP ≤ 51.12
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 4,4,6-Trimethyl-1,3,2-dioxaborinane?
The IUPAC name of 4,4,6-Trimethyl-1,3,2-dioxaborinane (CID 6365038) is not available.
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)O[B]O1.
What is the InChIKey of 4,4,6-Trimethyl-1,3,2-dioxaborinane?
The InChIKey is KZAMKXKKAYRGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BO2/c1-5-4-6(2,3)9-7-8-5/h5H,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 126.97 g/mol, XLogP of 1.12, 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 6365038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).