1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-triethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C26H50O10Si — CID 20678176

IUPAC1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-triethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCO[Si](CCCOC(=O)C(C)(CC(C)(C)C(=O)OCCO)CC(C)(CC)C(=O)OC)(OCC)OCC
InChIInChI=1S/C26H50O10Si/c1-10-25(7,22(29)31-9)20-26(8,19-24(5,6)21(28)33-17-15-27)23(30)32-16-14-18-37(34-11-2,35-12-3)36-13-4/h27H,10-20H2,1-9H3
InChIKeyGYVFKXHZVRKMHG-UHFFFAOYSA-N
MW550.76 g/mol
LogP3.91
Rot. Bonds20

About 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-triethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-triethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 20678176) has the molecular formula C26H50O10Si and a molecular weight of 550.76 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-triethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-triethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID20678176
Molecular FormulaC26H50O10Si
Molecular Weight550.76 g/mol
Exact Mass550.32
IUPAC Name1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-triethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCO[Si](CCCOC(=O)C(C)(CC(C)(C)C(=O)OCCO)CC(C)(CC)C(=O)OC)(OCC)OCC
InChIInChI=1S/C26H50O10Si/c1-10-25(7,22(29)31-9)20-26(8,19-24(5,6)21(28)33-17-15-27)23(30)32-16-14-18-37(34-11-2,35-12-3)36-13-4/h27H,10-20H2,1-9H3
InChIKeyGYVFKXHZVRKMHG-UHFFFAOYSA-N
XLogP3.91
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.76
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-triethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-triethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 20678176) is 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-triethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-triethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-triethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCO[Si](CCCOC(=O)C(C)(CC(C)(C)C(=O)OCCO)CC(C)(CC)C(=O)OC)(OCC)OCC.
What is the InChIKey of 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-triethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is GYVFKXHZVRKMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O10Si/c1-10-25(7,22(29)31-9)20-26(8,19-24(5,6)21(28)33-17-15-27)23(30)32-16-14-18-37(34-11-2,35-12-3)36-13-4/h27H,10-20H2,1-9H3.
What are the key properties of 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-triethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-triethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 550.76 g/mol, XLogP of 3.91, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-triethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 20678176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).