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

C17H25BO5 — CID 171545334

IUPAC3-(ethoxymethoxy)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCCOCOc1cc(C=O)cc(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BO5/c1-7-20-11-21-14-9-13(10-19)8-12(2)15(14)18-22-16(3,4)17(5,6)23-18/h8-10H,7,11H2,1-6H3
InChIKeyQLCYVOYWTQFYIR-UHFFFAOYSA-N
MW320.19 g/mol
LogP2.48
Rot. Bonds6

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

3-(ethoxymethoxy)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 171545334) has the molecular formula C17H25BO5 and a molecular weight of 320.19 g/mol. Its IUPAC name is 3-(ethoxymethoxy)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

Compound Name3-(ethoxymethoxy)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
PubChem CID171545334
Molecular FormulaC17H25BO5
Molecular Weight320.19 g/mol
Exact Mass320.18
IUPAC Name3-(ethoxymethoxy)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCCOCOc1cc(C=O)cc(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BO5/c1-7-20-11-21-14-9-13(10-19)8-12(2)15(14)18-22-16(3,4)17(5,6)23-18/h8-10H,7,11H2,1-6H3
InChIKeyQLCYVOYWTQFYIR-UHFFFAOYSA-N
XLogP2.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-ethyl-6-(methoxymethoxy)-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170787716
3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 59515161
4-ethoxy-3,5-dimethylbenzaldehyde
CID 18182978
3-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 144775988
4-(ethoxymethoxy)-3-fluorobenzaldehyde
CID 107689657
3-methyl-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde
CID 142284094
4-methoxy-3-(methoxymethoxy)-5-methylbenzaldehyde
CID 59773278
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde
CID 167740881
2-[4-(methoxymethoxy)-3-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66730510
3-methoxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 170904519
2-[2-(ethoxymethoxy)-4-prop-1-ynylphenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane
CID 174089313
tert-butyl N-[4-(ethoxymethoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 15553237

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethoxy)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The IUPAC name of 3-(ethoxymethoxy)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 171545334) is 3-(ethoxymethoxy)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.
What is the SMILES notation for 3-(ethoxymethoxy)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The canonical SMILES for 3-(ethoxymethoxy)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is CCOCOc1cc(C=O)cc(C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-(ethoxymethoxy)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The InChIKey is QLCYVOYWTQFYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO5/c1-7-20-11-21-14-9-13(10-19)8-12(2)15(14)18-22-16(3,4)17(5,6)23-18/h8-10H,7,11H2,1-6H3.
What are the key properties of 3-(ethoxymethoxy)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
3-(ethoxymethoxy)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde has a molecular weight of 320.19 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethoxy)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 171545334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).