2,3-bis[3-tris(trimethylsilyloxy)silylpropyl]but-2-enedioic acid

C28H68O10Si8 — CID 54305783

IUPAC2,3-bis[3-tris(trimethylsilyloxy)silylpropyl]but-2-enedioic acid
SMILESC[Si](C)(C)O[Si](CCCC(C(=O)O)=C(CCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C28H68O10Si8/c1-39(2,3)33-45(34-40(4,5)6,35-41(7,8)9)23-19-21-25(27(29)30)26(28(31)32)22-20-24-46(36-42(10,11)12,37-43(13,14)15)38-44(16,17)18/h19-24H2,1-18H3,(H,29,30)(H,31,32)
InChIKeySHJRRJGQGJVNLG-UHFFFAOYSA-N
MW789.53 g/mol
LogP9.00
Rot. Bonds22

About 2,3-bis[3-tris(trimethylsilyloxy)silylpropyl]but-2-enedioic acid

2,3-bis[3-tris(trimethylsilyloxy)silylpropyl]but-2-enedioic acid (PubChem CID 54305783) has the molecular formula C28H68O10Si8 and a molecular weight of 789.53 g/mol. Its IUPAC name is 2,3-bis[3-tris(trimethylsilyloxy)silylpropyl]but-2-enedioic acid.

Molecular Properties

Compound Name2,3-bis[3-tris(trimethylsilyloxy)silylpropyl]but-2-enedioic acid
PubChem CID54305783
Molecular FormulaC28H68O10Si8
Molecular Weight789.53 g/mol
Exact Mass788.30
IUPAC Name2,3-bis[3-tris(trimethylsilyloxy)silylpropyl]but-2-enedioic acid
SMILESC[Si](C)(C)O[Si](CCCC(C(=O)O)=C(CCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C28H68O10Si8/c1-39(2,3)33-45(34-40(4,5)6,35-41(7,8)9)23-19-21-25(27(29)30)26(28(31)32)22-20-24-46(36-42(10,11)12,37-43(13,14)15)38-44(16,17)18/h19-24H2,1-18H3,(H,29,30)(H,31,32)
InChIKeySHJRRJGQGJVNLG-UHFFFAOYSA-N
XLogP9.00
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.53
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-propan-2-ylbut-2-enedioic acid
CID 88503616
11-tris[[dimethyl-[2-tris(trimethylsilyloxy)silylethyl]silyl]oxy]silylundecanoic acid
CID 58363243
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-tris(trimethylsilyloxy)silylpropyl]but-2-enedioate
CID 154150838
3-tris(trimethylsilyloxy)silylpropyl carbamate
CID 23366258
butyl-tris(trimethylsilyloxy)silane
CID 19881442
2-cyclohexyl-3-[3-[dimethyl(trimethylsilyloxy)silyl]propyl]but-2-enedioic acid
CID 67764331
5-[dimethyl(trimethylsilyloxy)silyl]-2-methylidenepentanoic acid
CID 87359143
3-tris(trimethylsilyloxy)silylpropane-1-thiol
CID 18003138
trimethyl-[3-silylpropyl-bis(trimethylsilyloxy)silyl]oxysilane
CID 123962138
4-[[3-but-2-enoyloxypropyl-bis(trimethylsilyloxy)silyl]oxy-dimethylsilyl]butanoic acid
CID 173409415
2-methyl-6-tris[[methyl-bis(trimethylsilyloxy)silyl]oxy]silylhex-2-enoic acid
CID 57280861
2-[2-tris(trimethylsilyloxy)silylethylsulfanyl]acetic acid
CID 178068194

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[3-tris(trimethylsilyloxy)silylpropyl]but-2-enedioic acid?
The IUPAC name of 2,3-bis[3-tris(trimethylsilyloxy)silylpropyl]but-2-enedioic acid (CID 54305783) is 2,3-bis[3-tris(trimethylsilyloxy)silylpropyl]but-2-enedioic acid.
What is the SMILES notation for 2,3-bis[3-tris(trimethylsilyloxy)silylpropyl]but-2-enedioic acid?
The canonical SMILES for 2,3-bis[3-tris(trimethylsilyloxy)silylpropyl]but-2-enedioic acid is C[Si](C)(C)O[Si](CCCC(C(=O)O)=C(CCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O)(O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of 2,3-bis[3-tris(trimethylsilyloxy)silylpropyl]but-2-enedioic acid?
The InChIKey is SHJRRJGQGJVNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H68O10Si8/c1-39(2,3)33-45(34-40(4,5)6,35-41(7,8)9)23-19-21-25(27(29)30)26(28(31)32)22-20-24-46(36-42(10,11)12,37-43(13,14)15)38-44(16,17)18/h19-24H2,1-18H3,(H,29,30)(H,31,32).
What are the key properties of 2,3-bis[3-tris(trimethylsilyloxy)silylpropyl]but-2-enedioic acid?
2,3-bis[3-tris(trimethylsilyloxy)silylpropyl]but-2-enedioic acid has a molecular weight of 789.53 g/mol, XLogP of 9.00, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[3-tris(trimethylsilyloxy)silylpropyl]but-2-enedioic acid is sourced from PubChem (CID 54305783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).