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

C21H33BO6 — CID 87112819

IUPAC3-(3-butoxypropoxy)-4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCCCCOCCCOc1c(OC)ccc(C=O)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H33BO6/c1-7-8-12-25-13-9-14-26-19-17(24-6)11-10-16(15-23)18(19)22-27-20(2,3)21(4,5)28-22/h10-11,15H,7-9,12-14H2,1-6H3
InChIKeyRIICPXUFHZVBNC-UHFFFAOYSA-N
MW392.30 g/mol
LogP3.39
Rot. Bonds11

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

3-(3-butoxypropoxy)-4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 87112819) has the molecular formula C21H33BO6 and a molecular weight of 392.30 g/mol. Its IUPAC name is 3-(3-butoxypropoxy)-4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

Compound Name3-(3-butoxypropoxy)-4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
PubChem CID87112819
Molecular FormulaC21H33BO6
Molecular Weight392.30 g/mol
Exact Mass392.24
IUPAC Name3-(3-butoxypropoxy)-4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCCCCOCCCOc1c(OC)ccc(C=O)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H33BO6/c1-7-8-12-25-13-9-14-26-19-17(24-6)11-10-16(15-23)18(19)22-27-20(2,3)21(4,5)28-22/h10-11,15H,7-9,12-14H2,1-6H3
InChIKeyRIICPXUFHZVBNC-UHFFFAOYSA-N
XLogP3.39
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

4-fluoro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 86664744
2-fluoro-4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 164892346
3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 59515161
3-(4-aminobutoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 87112827
2-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-2,4,6-trien-1-one
CID 170534232
2,3-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 127263682
5-chloro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 87421696
deuterio(fluoro)methane;2,3-dihydroxy-4-methylbenzaldehyde;2,3-dimethoxy-4-methylbenzaldehyde;1,2-dimethoxy-3-methylbenzene;[6-formyl-3-methyl-2-(3-phenylmethoxypropoxy)phenyl] trifluoromethanesulfonate;2-hydroxy-4-methyl-3-(3-phenylmethoxypropoxy)benzaldehyde;4-methyl-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 158567392
5-chloro-3-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 123582218
2-(2-butoxy-6-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890832
3-(2-phenylethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 170993688
2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate
CID 142390817

Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxypropoxy)-4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The IUPAC name of 3-(3-butoxypropoxy)-4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 87112819) is 3-(3-butoxypropoxy)-4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.
What is the SMILES notation for 3-(3-butoxypropoxy)-4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The canonical SMILES for 3-(3-butoxypropoxy)-4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is CCCCOCCCOc1c(OC)ccc(C=O)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-(3-butoxypropoxy)-4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The InChIKey is RIICPXUFHZVBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BO6/c1-7-8-12-25-13-9-14-26-19-17(24-6)11-10-16(15-23)18(19)22-27-20(2,3)21(4,5)28-22/h10-11,15H,7-9,12-14H2,1-6H3.
What are the key properties of 3-(3-butoxypropoxy)-4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
3-(3-butoxypropoxy)-4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde has a molecular weight of 392.30 g/mol, XLogP of 3.39, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxypropoxy)-4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 87112819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).