4,4,5,5-tetramethyl-2-[1-(oxan-2-yl)ethyl]-1,3,2-dioxaborolane

C13H25BO3 — CID 100960976

IUPAC4,4,5,5-tetramethyl-2-[1-(oxan-2-yl)ethyl]-1,3,2-dioxaborolane
SMILESCC(B1OC(C)(C)C(C)(C)O1)C1CCCCO1
InChIInChI=1S/C13H25BO3/c1-10(11-8-6-7-9-15-11)14-16-12(2,3)13(4,5)17-14/h10-11H,6-9H2,1-5H3
InChIKeyXYAINVOUOGQCCI-UHFFFAOYSA-N
MW240.15 g/mol
LogP3.04
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[1-(oxan-2-yl)ethyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[1-(oxan-2-yl)ethyl]-1,3,2-dioxaborolane (PubChem CID 100960976) has the molecular formula C13H25BO3 and a molecular weight of 240.15 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[1-(oxan-2-yl)ethyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[1-(oxan-2-yl)ethyl]-1,3,2-dioxaborolane
PubChem CID100960976
Molecular FormulaC13H25BO3
Molecular Weight240.15 g/mol
Exact Mass240.19
IUPAC Name4,4,5,5-tetramethyl-2-[1-(oxan-2-yl)ethyl]-1,3,2-dioxaborolane
SMILESCC(B1OC(C)(C)C(C)(C)O1)C1CCCCO1
InChIInChI=1S/C13H25BO3/c1-10(11-8-6-7-9-15-11)14-16-12(2,3)13(4,5)17-14/h10-11H,6-9H2,1-5H3
InChIKeyXYAINVOUOGQCCI-UHFFFAOYSA-N
XLogP3.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.15
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-Tetramethyl-2-(oxan-4-yl)-1,3,2-dioxaborolane
CID 42614649
4,4,5,5-Tetramethyl-2-(oxan-2-yl)-1,3,2-dioxaborolane
CID 89463438
4,4,5,5-Tetramethyl-2-(4-methyloxan-4-yl)-1,3,2-dioxaborolane
CID 125508223
2-(2,6-Dimethyloxan-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166000398
4,4,5,5-Tetramethyl-2-(tetrahydro-2H-pyran-3-yl)-1,3,2-dioxaborolane
CID 45787285
2-(1-Cyclohexyloxy-2-methylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 141686668
2-(2-Butyltetrahydrofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163408167
2-[(2S)-2-butyloxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164670972
4,4,5,5-Tetramethyl-2-[8-[(2-methylpropan-2-yl)oxy]octyl]-1,3,2-dioxaborolane
CID 164681010
2-(2,2-Dimethyloxan-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58466142
2-(2,2,6,6-Tetramethyloxan-4-yl)-1,3,2-dioxaborolane
CID 141389874
2-(4-Methoxycycloheptyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174378772

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[1-(oxan-2-yl)ethyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[1-(oxan-2-yl)ethyl]-1,3,2-dioxaborolane (CID 100960976) is 4,4,5,5-tetramethyl-2-[1-(oxan-2-yl)ethyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[1-(oxan-2-yl)ethyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[1-(oxan-2-yl)ethyl]-1,3,2-dioxaborolane is CC(B1OC(C)(C)C(C)(C)O1)C1CCCCO1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[1-(oxan-2-yl)ethyl]-1,3,2-dioxaborolane?
The InChIKey is XYAINVOUOGQCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BO3/c1-10(11-8-6-7-9-15-11)14-16-12(2,3)13(4,5)17-14/h10-11H,6-9H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[1-(oxan-2-yl)ethyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[1-(oxan-2-yl)ethyl]-1,3,2-dioxaborolane has a molecular weight of 240.15 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[1-(oxan-2-yl)ethyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 100960976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).