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

C6H13BO2 — CID 18699478

IUPAC2,4,4-trimethyl-1,3,2-dioxaborinane
SMILESCB1OCCC(C)(C)O1
InChIInChI=1S/C6H13BO2/c1-6(2)4-5-8-7(3)9-6/h4-5H2,1-3H3
InChIKeyVULYHNIWAWAEKW-UHFFFAOYSA-N
MW127.98 g/mol
LogP1.32
Rot. Bonds

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

2,4,4-trimethyl-1,3,2-dioxaborinane (PubChem CID 18699478) has the molecular formula C6H13BO2 and a molecular weight of 127.98 g/mol. Its IUPAC name is 2,4,4-trimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2,4,4-trimethyl-1,3,2-dioxaborinane
PubChem CID18699478
Molecular FormulaC6H13BO2
Molecular Weight127.98 g/mol
Exact Mass128.10
IUPAC Name2,4,4-trimethyl-1,3,2-dioxaborinane
SMILESCB1OCCC(C)(C)O1
InChIInChI=1S/C6H13BO2/c1-6(2)4-5-8-7(3)9-6/h4-5H2,1-3H3
InChIKeyVULYHNIWAWAEKW-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
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 2,4,4-trimethyl-1,3,2-dioxaborinane?
The IUPAC name of 2,4,4-trimethyl-1,3,2-dioxaborinane (CID 18699478) is 2,4,4-trimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2,4,4-trimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2,4,4-trimethyl-1,3,2-dioxaborinane is CB1OCCC(C)(C)O1.
What is the InChIKey of 2,4,4-trimethyl-1,3,2-dioxaborinane?
The InChIKey is VULYHNIWAWAEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BO2/c1-6(2)4-5-8-7(3)9-6/h4-5H2,1-3H3.
What are the key properties of 2,4,4-trimethyl-1,3,2-dioxaborinane?
2,4,4-trimethyl-1,3,2-dioxaborinane has a molecular weight of 127.98 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 18699478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).