2-cyclohexyl-3-[3-tris[[dimethyl(trimethylsilyloxy)silyl]oxy]silylpropyl]but-2-enedioic acid

C28H64O10Si7 — CID 54518349

IUPAC2-cyclohexyl-3-[3-tris[[dimethyl(trimethylsilyloxy)silyl]oxy]silylpropyl]but-2-enedioic acid
SMILESC[Si](C)(C)O[Si](C)(C)O[Si](CCCC(C(=O)O)=C(C(=O)O)C1CCCCC1)(O[Si](C)(C)O[Si](C)(C)C)O[Si](C)(C)O[Si](C)(C)C
InChIInChI=1S/C28H64O10Si7/c1-39(2,3)33-42(10,11)36-45(37-43(12,13)34-40(4,5)6,38-44(14,15)35-41(7,8)9)23-19-22-25(27(29)30)26(28(31)32)24-20-17-16-18-21-24/h24H,16-23H2,1-15H3,(H,29,30)(H,31,32)
InChIKeyYNZJFYZGFGWUBX-UHFFFAOYSA-N
MW757.41 g/mol
LogP8.46
Rot. Bonds19

About 2-cyclohexyl-3-[3-tris[[dimethyl(trimethylsilyloxy)silyl]oxy]silylpropyl]but-2-enedioic acid

2-cyclohexyl-3-[3-tris[[dimethyl(trimethylsilyloxy)silyl]oxy]silylpropyl]but-2-enedioic acid (PubChem CID 54518349) has the molecular formula C28H64O10Si7 and a molecular weight of 757.41 g/mol. Its IUPAC name is 2-cyclohexyl-3-[3-tris[[dimethyl(trimethylsilyloxy)silyl]oxy]silylpropyl]but-2-enedioic acid.

Molecular Properties

Compound Name2-cyclohexyl-3-[3-tris[[dimethyl(trimethylsilyloxy)silyl]oxy]silylpropyl]but-2-enedioic acid
PubChem CID54518349
Molecular FormulaC28H64O10Si7
Molecular Weight757.41 g/mol
Exact Mass756.29
IUPAC Name2-cyclohexyl-3-[3-tris[[dimethyl(trimethylsilyloxy)silyl]oxy]silylpropyl]but-2-enedioic acid
SMILESC[Si](C)(C)O[Si](C)(C)O[Si](CCCC(C(=O)O)=C(C(=O)O)C1CCCCC1)(O[Si](C)(C)O[Si](C)(C)C)O[Si](C)(C)O[Si](C)(C)C
InChIInChI=1S/C28H64O10Si7/c1-39(2,3)33-42(10,11)36-45(37-43(12,13)34-40(4,5)6,38-44(14,15)35-41(7,8)9)23-19-22-25(27(29)30)26(28(31)32)24-20-17-16-18-21-24/h24H,16-23H2,1-15H3,(H,29,30)(H,31,32)
InChIKeyYNZJFYZGFGWUBX-UHFFFAOYSA-N
XLogP8.46
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.41
LogP ≤ 58.46
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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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-[3-tris[[dimethyl(trimethylsilyloxy)silyl]oxy]silylpropyl]but-2-enedioic acid?
The IUPAC name of 2-cyclohexyl-3-[3-tris[[dimethyl(trimethylsilyloxy)silyl]oxy]silylpropyl]but-2-enedioic acid (CID 54518349) is 2-cyclohexyl-3-[3-tris[[dimethyl(trimethylsilyloxy)silyl]oxy]silylpropyl]but-2-enedioic acid.
What is the SMILES notation for 2-cyclohexyl-3-[3-tris[[dimethyl(trimethylsilyloxy)silyl]oxy]silylpropyl]but-2-enedioic acid?
The canonical SMILES for 2-cyclohexyl-3-[3-tris[[dimethyl(trimethylsilyloxy)silyl]oxy]silylpropyl]but-2-enedioic acid is C[Si](C)(C)O[Si](C)(C)O[Si](CCCC(C(=O)O)=C(C(=O)O)C1CCCCC1)(O[Si](C)(C)O[Si](C)(C)C)O[Si](C)(C)O[Si](C)(C)C.
What is the InChIKey of 2-cyclohexyl-3-[3-tris[[dimethyl(trimethylsilyloxy)silyl]oxy]silylpropyl]but-2-enedioic acid?
The InChIKey is YNZJFYZGFGWUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H64O10Si7/c1-39(2,3)33-42(10,11)36-45(37-43(12,13)34-40(4,5)6,38-44(14,15)35-41(7,8)9)23-19-22-25(27(29)30)26(28(31)32)24-20-17-16-18-21-24/h24H,16-23H2,1-15H3,(H,29,30)(H,31,32).
What are the key properties of 2-cyclohexyl-3-[3-tris[[dimethyl(trimethylsilyloxy)silyl]oxy]silylpropyl]but-2-enedioic acid?
2-cyclohexyl-3-[3-tris[[dimethyl(trimethylsilyloxy)silyl]oxy]silylpropyl]but-2-enedioic acid has a molecular weight of 757.41 g/mol, XLogP of 8.46, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[3-tris[[dimethyl(trimethylsilyloxy)silyl]oxy]silylpropyl]but-2-enedioic acid is sourced from PubChem (CID 54518349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).