4,4,5,5-tetramethyl-2-[1-[1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane

C23H42B2O4 — CID 134904472

IUPAC4,4,5,5-tetramethyl-2-[1-[1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane
SMILESC=C(B1OC(C)(C)C(C)(C)O1)C1(C)CCCCCCC1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H42B2O4/c1-17(24-26-19(2,3)20(4,5)27-24)23(10)16-14-12-11-13-15-18(23)25-28-21(6,7)22(8,9)29-25/h18H,1,11-16H2,2-10H3
InChIKeyOKRNRVKLSMEDPF-UHFFFAOYSA-N
MW404.21 g/mol
LogP6.00
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[1-[1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[1-[1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane (PubChem CID 134904472) has the molecular formula C23H42B2O4 and a molecular weight of 404.21 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[1-[1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[1-[1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane
PubChem CID134904472
Molecular FormulaC23H42B2O4
Molecular Weight404.21 g/mol
Exact Mass404.33
IUPAC Name4,4,5,5-tetramethyl-2-[1-[1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane
SMILESC=C(B1OC(C)(C)C(C)(C)O1)C1(C)CCCCCCC1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H42B2O4/c1-17(24-26-19(2,3)20(4,5)27-24)23(10)16-14-12-11-13-15-18(23)25-28-21(6,7)22(8,9)29-25/h18H,1,11-16H2,2-10H3
InChIKeyOKRNRVKLSMEDPF-UHFFFAOYSA-N
XLogP6.00
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.21
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4,4,5,5-tetramethyl-2-[1-[1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

4,4,5,5-Tetramethyl-2-[1-[1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]ethenyl]-1,3,2-dioxaborolane
CID 134904465
4,4,5,5-Tetramethyl-2-[2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]octyl]-1,3,2-dioxaborolane
CID 134904498
4,4,5,5-Tetramethyl-2-[1-[1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptyl]ethenyl]-1,3,2-dioxaborolane
CID 134904657
4,4,5,5-Tetramethyl-2-[1-[1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentyl]ethenyl]-1,3,2-dioxaborolane
CID 134904660
2-[(2S)-2-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154719008
4,4,5,5-tetramethyl-2-[1-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane
CID 10992777

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[1-[1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[1-[1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane (CID 134904472) is 4,4,5,5-tetramethyl-2-[1-[1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[1-[1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[1-[1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane is C=C(B1OC(C)(C)C(C)(C)O1)C1(C)CCCCCCC1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[1-[1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane?
The InChIKey is OKRNRVKLSMEDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42B2O4/c1-17(24-26-19(2,3)20(4,5)27-24)23(10)16-14-12-11-13-15-18(23)25-28-21(6,7)22(8,9)29-25/h18H,1,11-16H2,2-10H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[1-[1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[1-[1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane has a molecular weight of 404.21 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[1-[1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]ethenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 134904472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).