4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane

C32H58B4O8 — CID 22737474

IUPAC4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C(/CCCC/C(=C/B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C32H58B4O8/c1-25(2)26(3,4)38-33(37-25)21-23(35-41-29(9,10)30(11,12)42-35)19-17-18-20-24(36-43-31(13,14)32(15,16)44-36)22-34-39-27(5,6)28(7,8)40-34/h21-22H,17-20H2,1-16H3/b23-21-,24-22-
InChIKeyXLGQLEYSNFOTMH-SXAUZNKPSA-N
MW614.06 g/mol
LogP6.93
Rot. Bonds9

About 4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane (PubChem CID 22737474) has the molecular formula C32H58B4O8 and a molecular weight of 614.06 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane
PubChem CID22737474
Molecular FormulaC32H58B4O8
Molecular Weight614.06 g/mol
Exact Mass614.45
IUPAC Name4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C(/CCCC/C(=C/B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C32H58B4O8/c1-25(2)26(3,4)38-33(37-25)21-23(35-41-29(9,10)30(11,12)42-35)19-17-18-20-24(36-43-31(13,14)32(15,16)44-36)22-34-39-27(5,6)28(7,8)40-34/h21-22H,17-20H2,1-16H3/b23-21-,24-22-
InChIKeyXLGQLEYSNFOTMH-SXAUZNKPSA-N
XLogP6.93
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.06
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane (CID 22737474) is 4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane is CC1(C)OB(/C=C(/CCCC/C(=C/B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane?
The InChIKey is XLGQLEYSNFOTMH-SXAUZNKPSA-N. The full InChI is InChI=1S/C32H58B4O8/c1-25(2)26(3,4)38-33(37-25)21-23(35-41-29(9,10)30(11,12)42-35)19-17-18-20-24(36-43-31(13,14)32(15,16)44-36)22-34-39-27(5,6)28(7,8)40-34/h21-22H,17-20H2,1-16H3/b23-21-,24-22-.
What are the key properties of 4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane has a molecular weight of 614.06 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(1E,7E)-1,7,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 22737474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).