4,4,5,5-tetramethyl-2-[(E)-1,3,4-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]-1,3,2-dioxaborolane

C28H52B4O8 — CID 101193904

IUPAC4,4,5,5-tetramethyl-2-[(E)-1,3,4-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C/C(B2OC(C)(C)C(C)(C)O2)=C(/CB2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C28H52B4O8/c1-21(2)22(3,4)34-29(33-21)17-19(31-37-25(9,10)26(11,12)38-31)20(32-39-27(13,14)28(15,16)40-32)18-30-35-23(5,6)24(7,8)36-30/h17-18H2,1-16H3/b20-19+
InChIKeyBYKWWBLVZCRBKE-FMQUCBEESA-N
MW559.96 g/mol
LogP5.73
Rot. Bonds6

About 4,4,5,5-tetramethyl-2-[(E)-1,3,4-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(E)-1,3,4-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]-1,3,2-dioxaborolane (PubChem CID 101193904) has the molecular formula C28H52B4O8 and a molecular weight of 559.96 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(E)-1,3,4-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(E)-1,3,4-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]-1,3,2-dioxaborolane
PubChem CID101193904
Molecular FormulaC28H52B4O8
Molecular Weight559.96 g/mol
Exact Mass560.40
IUPAC Name4,4,5,5-tetramethyl-2-[(E)-1,3,4-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C/C(B2OC(C)(C)C(C)(C)O2)=C(/CB2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C28H52B4O8/c1-21(2)22(3,4)34-29(33-21)17-19(31-37-25(9,10)26(11,12)38-31)20(32-39-27(13,14)28(15,16)40-32)18-30-35-23(5,6)24(7,8)36-30/h17-18H2,1-16H3/b20-19+
InChIKeyBYKWWBLVZCRBKE-FMQUCBEESA-N
XLogP5.73
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.96
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[(E)-1,3,4-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

4,4,5,5-Tetramethyl-2-[tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
CID 132837451
4,4,4',4',5,5,5',5'-Octamethyl-2,2'-bi(1,3,2-dioxaborolane) 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(1,3,2-dioxaborolane)
CID 90313861
CID 139038606
CID 139038606
2,2',2'',2'''-((2R,4R)-Pentane-1,2,4,5-tetrayl)tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
CID 165416682
CID 141504423
CID 141504423
4,4,5,5-Tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
CID 164967588
Iodomethane;4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
CID 165032269
4,4,5,5-tetramethyl-2-[(Z)-1,3,4-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]-1,3,2-dioxaborolane
CID 11964196
4,4,5,5-Tetramethyl-2-[1,1,2,2,2-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 132837452
1,1,2,2-Tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethene
CID 168441010
4,4,5,5-Tetramethyl-2-[1,1,3,3-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-1,3,2-dioxaborolane
CID 177454416
4,4,5,5-Tetramethyl-2-[1,2,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 177595912

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-1,3,4-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-1,3,4-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]-1,3,2-dioxaborolane (CID 101193904) is 4,4,5,5-tetramethyl-2-[(E)-1,3,4-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(E)-1,3,4-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(E)-1,3,4-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]-1,3,2-dioxaborolane is CC1(C)OB(C/C(B2OC(C)(C)C(C)(C)O2)=C(/CB2OC(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-[(E)-1,3,4-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]-1,3,2-dioxaborolane?
The InChIKey is BYKWWBLVZCRBKE-FMQUCBEESA-N. The full InChI is InChI=1S/C28H52B4O8/c1-21(2)22(3,4)34-29(33-21)17-19(31-37-25(9,10)26(11,12)38-31)20(32-39-27(13,14)28(15,16)40-32)18-30-35-23(5,6)24(7,8)36-30/h17-18H2,1-16H3/b20-19+.
What are the key properties of 4,4,5,5-tetramethyl-2-[(E)-1,3,4-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(E)-1,3,4-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]-1,3,2-dioxaborolane has a molecular weight of 559.96 g/mol, XLogP of 5.73, 6 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-[(E)-1,3,4-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 101193904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).