3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

C15H21BO4 — CID 59515161

IUPAC3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCCOc1cccc(C=O)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H21BO4/c1-6-18-12-9-7-8-11(10-17)13(12)16-19-14(2,3)15(4,5)20-16/h7-10H,6H2,1-5H3
InChIKeyHVPGQTCZGDWBDI-UHFFFAOYSA-N
MW276.14 g/mol
LogP2.20
Rot. Bonds4

About 3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 59515161) has the molecular formula C15H21BO4 and a molecular weight of 276.14 g/mol. Its IUPAC name is 3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

Compound Name3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
PubChem CID59515161
Molecular FormulaC15H21BO4
Molecular Weight276.14 g/mol
Exact Mass276.15
IUPAC Name3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCCOc1cccc(C=O)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H21BO4/c1-6-18-12-9-7-8-11(10-17)13(12)16-19-14(2,3)15(4,5)20-16/h7-10H,6H2,1-5H3
InChIKeyHVPGQTCZGDWBDI-UHFFFAOYSA-N
XLogP2.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminobutoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 87112827
3-(2-phenylethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 170993688
2-(2-ethoxy-6-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156594171
3-(oxan-2-yloxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 59515301
[3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] N-tert-butyl-N-propylcarbamate
CID 175109247
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
sodium 2-ethoxy-6-formylphenolate
CID 102504150
ethyl 2-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-formylphenoxy]acetate
CID 59515287
2-(methylamino)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 130141132
2-(2-butoxy-6-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890832
3-(3-butoxypropoxy)-4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 87112819
2-methyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]benzaldehyde
CID 150108044

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The IUPAC name of 3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 59515161) is 3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.
What is the SMILES notation for 3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The canonical SMILES for 3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is CCOc1cccc(C=O)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The InChIKey is HVPGQTCZGDWBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BO4/c1-6-18-12-9-7-8-11(10-17)13(12)16-19-14(2,3)15(4,5)20-16/h7-10H,6H2,1-5H3.
What are the key properties of 3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde has a molecular weight of 276.14 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 59515161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).