2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane

C20H43B3O6 — CID 159209298

IUPAC2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane
SMILESCB1OC(C)(C)C(C)(C)O1.CB1OC(C)CC(C)(C)O1.CB1OCC(C)(C)CO1
InChIInChI=1S/2C7H15BO2.C6H13BO2/c1-6-5-7(2,3)10-8(4)9-6;1-6(2)7(3,4)10-8(5)9-6;1-6(2)4-8-7(3)9-5-6/h6H,5H2,1-4H3;1-5H3;4-5H2,1-3H3
InChIKeyKQHBWVPVNQMMBX-UHFFFAOYSA-N
MW411.99 g/mol
LogP4.59
Rot. Bonds

About 2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane

2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane (PubChem CID 159209298) has the molecular formula C20H43B3O6 and a molecular weight of 411.99 g/mol. Its IUPAC name is 2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane
PubChem CID159209298
Molecular FormulaC20H43B3O6
Molecular Weight411.99 g/mol
Exact Mass412.33
IUPAC Name2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane
SMILESCB1OC(C)(C)C(C)(C)O1.CB1OC(C)CC(C)(C)O1.CB1OCC(C)(C)CO1
InChIInChI=1S/2C7H15BO2.C6H13BO2/c1-6-5-7(2,3)10-8(4)9-6;1-6(2)7(3,4)10-8(5)9-6;1-6(2)4-8-7(3)9-5-6/h6H,5H2,1-4H3;1-5H3;4-5H2,1-3H3
InChIKeyKQHBWVPVNQMMBX-UHFFFAOYSA-N
XLogP4.59
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.99
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane?
The IUPAC name of 2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane (CID 159209298) is 2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane is CB1OC(C)(C)C(C)(C)O1.CB1OC(C)CC(C)(C)O1.CB1OCC(C)(C)CO1.
What is the InChIKey of 2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane?
The InChIKey is KQHBWVPVNQMMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H15BO2.C6H13BO2/c1-6-5-7(2,3)10-8(4)9-6;1-6(2)7(3,4)10-8(5)9-6;1-6(2)4-8-7(3)9-5-6/h6H,5H2,1-4H3;1-5H3;4-5H2,1-3H3.
What are the key properties of 2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane?
2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane has a molecular weight of 411.99 g/mol, XLogP of 4.59, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 159209298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).