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

C23H39BO2 — CID 57398310

IUPAC4,4,5,5-tetramethyl-2-(4-undecylphenyl)-1,3,2-dioxaborolane
SMILESCCCCCCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C23H39BO2/c1-6-7-8-9-10-11-12-13-14-15-20-16-18-21(19-17-20)24-25-22(2,3)23(4,5)26-24/h16-19H,6-15H2,1-5H3
InChIKeyFCFRRIGVRPSQAC-UHFFFAOYSA-N
MW358.38 g/mol
LogP6.06
Rot. Bonds11

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

4,4,5,5-tetramethyl-2-(4-undecylphenyl)-1,3,2-dioxaborolane (PubChem CID 57398310) has the molecular formula C23H39BO2 and a molecular weight of 358.38 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(4-undecylphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(4-undecylphenyl)-1,3,2-dioxaborolane
PubChem CID57398310
Molecular FormulaC23H39BO2
Molecular Weight358.38 g/mol
Exact Mass358.30
IUPAC Name4,4,5,5-tetramethyl-2-(4-undecylphenyl)-1,3,2-dioxaborolane
SMILESCCCCCCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C23H39BO2/c1-6-7-8-9-10-11-12-13-14-15-20-16-18-21(19-17-20)24-25-22(2,3)23(4,5)26-24/h16-19H,6-15H2,1-5H3
InChIKeyFCFRRIGVRPSQAC-UHFFFAOYSA-N
XLogP6.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.38
LogP ≤ 56.06
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-undecylphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(4-undecylphenyl)-1,3,2-dioxaborolane (CID 57398310) is 4,4,5,5-tetramethyl-2-(4-undecylphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(4-undecylphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(4-undecylphenyl)-1,3,2-dioxaborolane is CCCCCCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(4-undecylphenyl)-1,3,2-dioxaborolane?
The InChIKey is FCFRRIGVRPSQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39BO2/c1-6-7-8-9-10-11-12-13-14-15-20-16-18-21(19-17-20)24-25-22(2,3)23(4,5)26-24/h16-19H,6-15H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(4-undecylphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(4-undecylphenyl)-1,3,2-dioxaborolane has a molecular weight of 358.38 g/mol, XLogP of 6.06, 11 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-undecylphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 57398310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).