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

C14H19BO4 — CID 71669477

IUPAC5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(C=O)c1
InChIInChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)12-7-6-11(17-5)8-10(12)9-16/h6-9H,1-5H3
InChIKeyJRAWTSMQMAUECH-UHFFFAOYSA-N
MW262.11 g/mol
LogP1.81
Rot. Bonds3

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

5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 71669477) has the molecular formula C14H19BO4 and a molecular weight of 262.11 g/mol. Its IUPAC name is 5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

Compound Name5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
PubChem CID71669477
Molecular FormulaC14H19BO4
Molecular Weight262.11 g/mol
Exact Mass262.14
IUPAC Name5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(C=O)c1
InChIInChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)12-7-6-11(17-5)8-10(12)9-16/h6-9H,1-5H3
InChIKeyJRAWTSMQMAUECH-UHFFFAOYSA-N
XLogP1.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 51.81
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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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The IUPAC name of 5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 71669477) is 5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.
What is the SMILES notation for 5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The canonical SMILES for 5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is COc1ccc(B2OC(C)(C)C(C)(C)O2)c(C=O)c1.
What is the InChIKey of 5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The InChIKey is JRAWTSMQMAUECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)12-7-6-11(17-5)8-10(12)9-16/h6-9H,1-5H3.
What are the key properties of 5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde has a molecular weight of 262.11 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 71669477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).