2-(1-butoxyheptan-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H35BO3 — CID 10891850

IUPAC2-(1-butoxyheptan-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCOCCC(CCCC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H35BO3/c1-7-9-11-15(12-14-19-13-10-8-2)18-20-16(3,4)17(5,6)21-18/h15H,7-14H2,1-6H3
InChIKeyDBOSYWVGQYFJHI-UHFFFAOYSA-N
MW298.28 g/mol
LogP4.85
Rot. Bonds10

About 2-(1-butoxyheptan-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(1-butoxyheptan-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 10891850) has the molecular formula C17H35BO3 and a molecular weight of 298.28 g/mol. Its IUPAC name is 2-(1-butoxyheptan-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(1-butoxyheptan-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID10891850
Molecular FormulaC17H35BO3
Molecular Weight298.28 g/mol
Exact Mass298.27
IUPAC Name2-(1-butoxyheptan-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCOCCC(CCCC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H35BO3/c1-7-9-11-15(12-14-19-13-10-8-2)18-20-16(3,4)17(5,6)21-18/h15H,7-14H2,1-6H3
InChIKeyDBOSYWVGQYFJHI-UHFFFAOYSA-N
XLogP4.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-Dimethyloxan-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166000398
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-(4-Methoxycycloheptyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174378772
4,4,5,5-Tetramethyl-2-[1-(oxan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 100960976
4,4,5,5-Tetramethyl-2-[1-(6-methyloxan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 100960977
3-Hexamethyleneoxide boronic acid pinacol ester
CID 130067613

Frequently Asked Questions

What is the IUPAC name of 2-(1-butoxyheptan-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(1-butoxyheptan-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 10891850) is 2-(1-butoxyheptan-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(1-butoxyheptan-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(1-butoxyheptan-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCOCCC(CCCC)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(1-butoxyheptan-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DBOSYWVGQYFJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35BO3/c1-7-9-11-15(12-14-19-13-10-8-2)18-20-16(3,4)17(5,6)21-18/h15H,7-14H2,1-6H3.
What are the key properties of 2-(1-butoxyheptan-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(1-butoxyheptan-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 298.28 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butoxyheptan-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 10891850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).