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

C17H27BO2 — CID 57396518

IUPAC4,4,5,5-tetramethyl-2-(4-pentylphenyl)-1,3,2-dioxaborolane
SMILESCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H27BO2/c1-6-7-8-9-14-10-12-15(13-11-14)18-19-16(2,3)17(4,5)20-18/h10-13H,6-9H2,1-5H3
InChIKeyYYAOSGNPSXDVEF-UHFFFAOYSA-N
MW274.21 g/mol
LogP3.72
Rot. Bonds5

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

4,4,5,5-tetramethyl-2-(4-pentylphenyl)-1,3,2-dioxaborolane (PubChem CID 57396518) has the molecular formula C17H27BO2 and a molecular weight of 274.21 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(4-pentylphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(4-pentylphenyl)-1,3,2-dioxaborolane
PubChem CID57396518
Molecular FormulaC17H27BO2
Molecular Weight274.21 g/mol
Exact Mass274.21
IUPAC Name4,4,5,5-tetramethyl-2-(4-pentylphenyl)-1,3,2-dioxaborolane
SMILESCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H27BO2/c1-6-7-8-9-14-10-12-15(13-11-14)18-19-16(2,3)17(4,5)20-18/h10-13H,6-9H2,1-5H3
InChIKeyYYAOSGNPSXDVEF-UHFFFAOYSA-N
XLogP3.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 53.72
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-pentylphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(4-pentylphenyl)-1,3,2-dioxaborolane (CID 57396518) is 4,4,5,5-tetramethyl-2-(4-pentylphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(4-pentylphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(4-pentylphenyl)-1,3,2-dioxaborolane is CCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(4-pentylphenyl)-1,3,2-dioxaborolane?
The InChIKey is YYAOSGNPSXDVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BO2/c1-6-7-8-9-14-10-12-15(13-11-14)18-19-16(2,3)17(4,5)20-18/h10-13H,6-9H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(4-pentylphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(4-pentylphenyl)-1,3,2-dioxaborolane has a molecular weight of 274.21 g/mol, XLogP of 3.72, 5 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-pentylphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 57396518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).