5-O-ethyl 1-O-(2-hydroxyethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C24H46O10Si — CID 20678183

IUPAC5-O-ethyl 1-O-(2-hydroxyethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCOC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OCCO)C(=O)OCCC[Si](OC)(OC)OC
InChIInChI=1S/C24H46O10Si/c1-10-23(5,20(27)32-11-2)18-24(6,17-22(3,4)19(26)34-15-13-25)21(28)33-14-12-16-35(29-7,30-8)31-9/h25H,10-18H2,1-9H3
InChIKeyYGIILGHEVURMHW-UHFFFAOYSA-N
MW522.71 g/mol
LogP3.13
Rot. Bonds18

About 5-O-ethyl 1-O-(2-hydroxyethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

5-O-ethyl 1-O-(2-hydroxyethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 20678183) has the molecular formula C24H46O10Si and a molecular weight of 522.71 g/mol. Its IUPAC name is 5-O-ethyl 1-O-(2-hydroxyethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name5-O-ethyl 1-O-(2-hydroxyethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID20678183
Molecular FormulaC24H46O10Si
Molecular Weight522.71 g/mol
Exact Mass522.29
IUPAC Name5-O-ethyl 1-O-(2-hydroxyethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCOC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OCCO)C(=O)OCCC[Si](OC)(OC)OC
InChIInChI=1S/C24H46O10Si/c1-10-23(5,20(27)32-11-2)18-24(6,17-22(3,4)19(26)34-15-13-25)21(28)33-14-12-16-35(29-7,30-8)31-9/h25H,10-18H2,1-9H3
InChIKeyYGIILGHEVURMHW-UHFFFAOYSA-N
XLogP3.13
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.71
LogP ≤ 53.13
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 5-O-ethyl 1-O-(2-hydroxyethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 5-O-ethyl 1-O-(2-hydroxyethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 20678183) is 5-O-ethyl 1-O-(2-hydroxyethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 5-O-ethyl 1-O-(2-hydroxyethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 5-O-ethyl 1-O-(2-hydroxyethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCOC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OCCO)C(=O)OCCC[Si](OC)(OC)OC.
What is the InChIKey of 5-O-ethyl 1-O-(2-hydroxyethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is YGIILGHEVURMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O10Si/c1-10-23(5,20(27)32-11-2)18-24(6,17-22(3,4)19(26)34-15-13-25)21(28)33-14-12-16-35(29-7,30-8)31-9/h25H,10-18H2,1-9H3.
What are the key properties of 5-O-ethyl 1-O-(2-hydroxyethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
5-O-ethyl 1-O-(2-hydroxyethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 522.71 g/mol, XLogP of 3.13, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O-(2-hydroxyethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 20678183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).