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

C13H28B2O4 — CID 143777323

IUPAC2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane
SMILESCB1OC(C)(C)C(C)(C)O1.CB1OCC(C)(C)CO1
InChIInChI=1S/C7H15BO2.C6H13BO2/c1-6(2)7(3,4)10-8(5)9-6;1-6(2)4-8-7(3)9-5-6/h1-5H3;4-5H2,1-3H3
InChIKeyHTNJTKXEKXTURS-UHFFFAOYSA-N
MW269.99 g/mol
LogP2.89
Rot. Bonds

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

2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane (PubChem CID 143777323) has the molecular formula C13H28B2O4 and a molecular weight of 269.99 g/mol. Its IUPAC name is 2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane
PubChem CID143777323
Molecular FormulaC13H28B2O4
Molecular Weight269.99 g/mol
Exact Mass270.22
IUPAC Name2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane
SMILESCB1OC(C)(C)C(C)(C)O1.CB1OCC(C)(C)CO1
InChIInChI=1S/C7H15BO2.C6H13BO2/c1-6(2)7(3,4)10-8(5)9-6;1-6(2)4-8-7(3)9-5-6/h1-5H3;4-5H2,1-3H3
InChIKeyHTNJTKXEKXTURS-UHFFFAOYSA-N
XLogP2.89
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.99
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3-Tetramethyl-1,4,7,10-tetraoxa-5-boranuidaspiro[4.5]decane
CID 59259707
5,5-Dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborinane
CID 91344574
4,4,5,5-Tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborinane
CID 123380245
2-[2-(2,4,5,5-Tetramethyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborinane
CID 123889351
Dimethoxy(methyl)borane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 143456732
5,5-Dimethyl-2-[2-(2,4,5,5-tetramethyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborinane
CID 143777204
2-Tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157132004
Ethane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 157276718
2-Methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 157377810
Methane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 157398146
CID 157708394
CID 157708394
2,4,4,5,5-Pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane
CID 157738192

Frequently Asked Questions

What is the IUPAC name of 2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane?
The IUPAC name of 2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane (CID 143777323) is 2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane is CB1OC(C)(C)C(C)(C)O1.CB1OCC(C)(C)CO1.
What is the InChIKey of 2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane?
The InChIKey is HTNJTKXEKXTURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BO2.C6H13BO2/c1-6(2)7(3,4)10-8(5)9-6;1-6(2)4-8-7(3)9-5-6/h1-5H3;4-5H2,1-3H3.
What are the key properties of 2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane?
2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane has a molecular weight of 269.99 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 143777323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).