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

C12H23BO3 — CID 10727919

IUPAC4,4,5,5-tetramethyl-2-[1-(oxolan-2-yl)ethyl]-1,3,2-dioxaborolane
SMILESCC(B1OC(C)(C)C(C)(C)O1)C1CCCO1
InChIInChI=1S/C12H23BO3/c1-9(10-7-6-8-14-10)13-15-11(2,3)12(4,5)16-13/h9-10H,6-8H2,1-5H3
InChIKeyQAGKRCHYYBAQJZ-UHFFFAOYSA-N
MW226.12 g/mol
LogP2.65
Rot. Bonds2

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

4,4,5,5-tetramethyl-2-[1-(oxolan-2-yl)ethyl]-1,3,2-dioxaborolane (PubChem CID 10727919) has the molecular formula C12H23BO3 and a molecular weight of 226.12 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[1-(oxolan-2-yl)ethyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[1-(oxolan-2-yl)ethyl]-1,3,2-dioxaborolane
PubChem CID10727919
Molecular FormulaC12H23BO3
Molecular Weight226.12 g/mol
Exact Mass226.17
IUPAC Name4,4,5,5-tetramethyl-2-[1-(oxolan-2-yl)ethyl]-1,3,2-dioxaborolane
SMILESCC(B1OC(C)(C)C(C)(C)O1)C1CCCO1
InChIInChI=1S/C12H23BO3/c1-9(10-7-6-8-14-10)13-15-11(2,3)12(4,5)16-13/h9-10H,6-8H2,1-5H3
InChIKeyQAGKRCHYYBAQJZ-UHFFFAOYSA-N
XLogP2.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 52.65
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-(oxolan-3-yl)-1,3,2-dioxaborolane
CID 11148297
4,4,5,5-Tetramethyl-2-(oxolan-2-yl)-1,3,2-dioxaborolane
CID 11367616
2-(2,6-Dimethyloxan-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166000398
2-(1-Cyclohexyloxy-2-methylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 141686668
4,4,5,5-Tetramethyl-2-[4-(oxiran-2-yl)butyl]-1,3,2-dioxaborolane
CID 101913694
2-(Cyclopentyloxymethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162415414
4,4,5,5-tetramethyl-2-[(3R,4S)-4-(2-methylpropyl)oxolan-3-yl]-1,3,2-dioxaborolane
CID 162415765
2-(2-Butyltetrahydrofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163408167
2-[[(3S)-hexan-3-yl]oxymethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158687688
CID 161921686
CID 161921686
4,4,5,5-tetramethyl-2-[3-[(2R)-3-methyloxolan-2-yl]propyl]-1,3,2-dioxaborolane
CID 163602277
CID 165101068
CID 165101068

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[1-(oxolan-2-yl)ethyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[1-(oxolan-2-yl)ethyl]-1,3,2-dioxaborolane (CID 10727919) is 4,4,5,5-tetramethyl-2-[1-(oxolan-2-yl)ethyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[1-(oxolan-2-yl)ethyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[1-(oxolan-2-yl)ethyl]-1,3,2-dioxaborolane is CC(B1OC(C)(C)C(C)(C)O1)C1CCCO1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[1-(oxolan-2-yl)ethyl]-1,3,2-dioxaborolane?
The InChIKey is QAGKRCHYYBAQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BO3/c1-9(10-7-6-8-14-10)13-15-11(2,3)12(4,5)16-13/h9-10H,6-8H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[1-(oxolan-2-yl)ethyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[1-(oxolan-2-yl)ethyl]-1,3,2-dioxaborolane has a molecular weight of 226.12 g/mol, XLogP of 2.65, 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-(oxolan-2-yl)ethyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 10727919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).