2-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanal;methoxyethane

C19H39BO4 — CID 144950021

IUPAC2-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanal;methoxyethane
SMILESCCCCC(C=O)CCCCB1OC(C)(C)C(C)(C)O1.CCOC
InChIInChI=1S/C16H31BO3.C3H8O/c1-6-7-10-14(13-18)11-8-9-12-17-19-15(2,3)16(4,5)20-17;1-3-4-2/h13-14H,6-12H2,1-5H3;3H2,1-2H3
InChIKeyIOJIBILLPKOSSY-UHFFFAOYSA-N
MW342.33 g/mol
LogP4.91
Rot. Bonds10

About 2-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanal;methoxyethane

2-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanal;methoxyethane (PubChem CID 144950021) has the molecular formula C19H39BO4 and a molecular weight of 342.33 g/mol. Its IUPAC name is 2-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanal;methoxyethane.

Molecular Properties

Compound Name2-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanal;methoxyethane
PubChem CID144950021
Molecular FormulaC19H39BO4
Molecular Weight342.33 g/mol
Exact Mass342.29
IUPAC Name2-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanal;methoxyethane
SMILESCCCCC(C=O)CCCCB1OC(C)(C)C(C)(C)O1.CCOC
InChIInChI=1S/C16H31BO3.C3H8O/c1-6-7-10-14(13-18)11-8-9-12-17-19-15(2,3)16(4,5)20-17;1-3-4-2/h13-14H,6-12H2,1-5H3;3H2,1-2H3
InChIKeyIOJIBILLPKOSSY-UHFFFAOYSA-N
XLogP4.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanal;methoxyethane?
The IUPAC name of 2-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanal;methoxyethane (CID 144950021) is 2-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanal;methoxyethane.
What is the SMILES notation for 2-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanal;methoxyethane?
The canonical SMILES for 2-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanal;methoxyethane is CCCCC(C=O)CCCCB1OC(C)(C)C(C)(C)O1.CCOC.
What is the InChIKey of 2-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanal;methoxyethane?
The InChIKey is IOJIBILLPKOSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BO3.C3H8O/c1-6-7-10-14(13-18)11-8-9-12-17-19-15(2,3)16(4,5)20-17;1-3-4-2/h13-14H,6-12H2,1-5H3;3H2,1-2H3.
What are the key properties of 2-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanal;methoxyethane?
2-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanal;methoxyethane has a molecular weight of 342.33 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanal;methoxyethane is sourced from PubChem (CID 144950021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).