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

C20H33BO2 — CID 58823386

IUPAC4,4,5,5-tetramethyl-2-(4-octylphenyl)-1,3,2-dioxaborolane
SMILESCCCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H33BO2/c1-6-7-8-9-10-11-12-17-13-15-18(16-14-17)21-22-19(2,3)20(4,5)23-21/h13-16H,6-12H2,1-5H3
InChIKeyYPTPNEDNKSKJPE-UHFFFAOYSA-N
MW316.29 g/mol
LogP4.89
Rot. Bonds8

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

4,4,5,5-tetramethyl-2-(4-octylphenyl)-1,3,2-dioxaborolane (PubChem CID 58823386) has the molecular formula C20H33BO2 and a molecular weight of 316.29 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(4-octylphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(4-octylphenyl)-1,3,2-dioxaborolane
PubChem CID58823386
Molecular FormulaC20H33BO2
Molecular Weight316.29 g/mol
Exact Mass316.26
IUPAC Name4,4,5,5-tetramethyl-2-(4-octylphenyl)-1,3,2-dioxaborolane
SMILESCCCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H33BO2/c1-6-7-8-9-10-11-12-17-13-15-18(16-14-17)21-22-19(2,3)20(4,5)23-21/h13-16H,6-12H2,1-5H3
InChIKeyYPTPNEDNKSKJPE-UHFFFAOYSA-N
XLogP4.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 54.89
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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Related Compounds

2-(4-Biphenylyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11989651
4,4,5,5-tetramethyl-2-((E)-2-phenylethenyl)-1,3,2-dioxaborolane
CID 5708413
(4-Undecylphenyl)boronic acid
CID 18172813
4,4,5,5-Tetramethyl-2-(4-nonylphenyl)-1,3,2-dioxaborolane
CID 57391611
2-(4'-Fluoro-[1,1'-biphenyl]-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 57396519
(E)-2-(2,4-Difluorostyryl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 16218154
Phenylboronic acid pinacol ester
CID 570673
4-tert-Butylphenylboronic acid pinacol ester
CID 2757248
4,4,5,5-Tetramethyl-2-(naphthalen-1-yl)-1,3,2-dioxaborolane
CID 2760174
4,4,5,5-Tetramethyl-2-(m-tolyl)-1,3,2-dioxaborolane
CID 2760598
4,4,5,5-Tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 2760604
4,4,5,5-Tetramethyl-2-(4-(trifluoromethyl)phenyl)-1,3,2-dioxaborolane
CID 2760605

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(4-octylphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(4-octylphenyl)-1,3,2-dioxaborolane (CID 58823386) is 4,4,5,5-tetramethyl-2-(4-octylphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(4-octylphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(4-octylphenyl)-1,3,2-dioxaborolane is CCCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(4-octylphenyl)-1,3,2-dioxaborolane?
The InChIKey is YPTPNEDNKSKJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BO2/c1-6-7-8-9-10-11-12-17-13-15-18(16-14-17)21-22-19(2,3)20(4,5)23-21/h13-16H,6-12H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(4-octylphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(4-octylphenyl)-1,3,2-dioxaborolane has a molecular weight of 316.29 g/mol, XLogP of 4.89, 8 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-octylphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 58823386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).