4,4,5,5-tetramethyl-2-(4-nonylphenyl)-1,3,2-dioxaborolane

C21H35BO2 — CID 57391611

IUPAC4,4,5,5-tetramethyl-2-(4-nonylphenyl)-1,3,2-dioxaborolane
SMILESCCCCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C21H35BO2/c1-6-7-8-9-10-11-12-13-18-14-16-19(17-15-18)22-23-20(2,3)21(4,5)24-22/h14-17H,6-13H2,1-5H3
InChIKeyCGTVDWIISBXJEB-UHFFFAOYSA-N
MW330.32 g/mol
LogP5.28
Rot. Bonds9

About 4,4,5,5-tetramethyl-2-(4-nonylphenyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(4-nonylphenyl)-1,3,2-dioxaborolane (PubChem CID 57391611) has the molecular formula C21H35BO2 and a molecular weight of 330.32 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(4-nonylphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(4-nonylphenyl)-1,3,2-dioxaborolane
PubChem CID57391611
Molecular FormulaC21H35BO2
Molecular Weight330.32 g/mol
Exact Mass330.27
IUPAC Name4,4,5,5-tetramethyl-2-(4-nonylphenyl)-1,3,2-dioxaborolane
SMILESCCCCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C21H35BO2/c1-6-7-8-9-10-11-12-13-18-14-16-19(17-15-18)22-23-20(2,3)21(4,5)24-22/h14-17H,6-13H2,1-5H3
InChIKeyCGTVDWIISBXJEB-UHFFFAOYSA-N
XLogP5.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.32
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 4,4,5,5-tetramethyl-2-(4-nonylphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(4-nonylphenyl)-1,3,2-dioxaborolane (CID 57391611) is 4,4,5,5-tetramethyl-2-(4-nonylphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(4-nonylphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(4-nonylphenyl)-1,3,2-dioxaborolane is CCCCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(4-nonylphenyl)-1,3,2-dioxaborolane?
The InChIKey is CGTVDWIISBXJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35BO2/c1-6-7-8-9-10-11-12-13-18-14-16-19(17-15-18)22-23-20(2,3)21(4,5)24-22/h14-17H,6-13H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(4-nonylphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(4-nonylphenyl)-1,3,2-dioxaborolane has a molecular weight of 330.32 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(4-nonylphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 57391611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).