3-cyclohexyl-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid

C22H46O7Si4 — CID 67912177

IUPAC3-cyclohexyl-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid
SMILESC[Si](C)(C)O[Si](CCCOC(=O)C(=CC(=O)O)C1CCCCC1)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C22H46O7Si4/c1-30(2,3)27-33(28-31(4,5)6,29-32(7,8)9)17-13-16-26-22(25)20(18-21(23)24)19-14-11-10-12-15-19/h18-19H,10-17H2,1-9H3,(H,23,24)
InChIKeyAOMPAOZABZQRAR-UHFFFAOYSA-N
MW534.95 g/mol
LogP6.00
Rot. Bonds13

About 3-cyclohexyl-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid

3-cyclohexyl-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid (PubChem CID 67912177) has the molecular formula C22H46O7Si4 and a molecular weight of 534.95 g/mol. Its IUPAC name is 3-cyclohexyl-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid.

Molecular Properties

Compound Name3-cyclohexyl-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid
PubChem CID67912177
Molecular FormulaC22H46O7Si4
Molecular Weight534.95 g/mol
Exact Mass534.23
IUPAC Name3-cyclohexyl-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid
SMILESC[Si](C)(C)O[Si](CCCOC(=O)C(=CC(=O)O)C1CCCCC1)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C22H46O7Si4/c1-30(2,3)27-33(28-31(4,5)6,29-32(7,8)9)17-13-16-26-22(25)20(18-21(23)24)19-14-11-10-12-15-19/h18-19H,10-17H2,1-9H3,(H,23,24)
InChIKeyAOMPAOZABZQRAR-UHFFFAOYSA-N
XLogP6.00
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-cyclohexyl-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid?
The IUPAC name of 3-cyclohexyl-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid (CID 67912177) is 3-cyclohexyl-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid.
What is the SMILES notation for 3-cyclohexyl-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid?
The canonical SMILES for 3-cyclohexyl-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid is C[Si](C)(C)O[Si](CCCOC(=O)C(=CC(=O)O)C1CCCCC1)(O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of 3-cyclohexyl-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid?
The InChIKey is AOMPAOZABZQRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O7Si4/c1-30(2,3)27-33(28-31(4,5)6,29-32(7,8)9)17-13-16-26-22(25)20(18-21(23)24)19-14-11-10-12-15-19/h18-19H,10-17H2,1-9H3,(H,23,24).
What are the key properties of 3-cyclohexyl-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid?
3-cyclohexyl-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid has a molecular weight of 534.95 g/mol, XLogP of 6.00, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid is sourced from PubChem (CID 67912177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).