1-O-ethyl 3-O,5-O-dimethyl 1,3,5-tris(trimethylsilyl)pentane-1,3,5-tricarboxylate

C21H44O6Si3 — CID 14531363

IUPAC1-O-ethyl 3-O,5-O-dimethyl 1,3,5-tris(trimethylsilyl)pentane-1,3,5-tricarboxylate
SMILESCCOC(=O)C(CC(CC(C(=O)OC)[Si](C)(C)C)(C(=O)OC)[Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C21H44O6Si3/c1-13-27-19(23)17(29(7,8)9)15-21(20(24)26-3,30(10,11)12)14-16(18(22)25-2)28(4,5)6/h16-17H,13-15H2,1-12H3
InChIKeyXHVJXTKMTNGFEU-UHFFFAOYSA-N
MW476.84 g/mol
LogP5.17
Rot. Bonds11

About 1-O-ethyl 3-O,5-O-dimethyl 1,3,5-tris(trimethylsilyl)pentane-1,3,5-tricarboxylate

1-O-ethyl 3-O,5-O-dimethyl 1,3,5-tris(trimethylsilyl)pentane-1,3,5-tricarboxylate (PubChem CID 14531363) has the molecular formula C21H44O6Si3 and a molecular weight of 476.84 g/mol. Its IUPAC name is 1-O-ethyl 3-O,5-O-dimethyl 1,3,5-tris(trimethylsilyl)pentane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-ethyl 3-O,5-O-dimethyl 1,3,5-tris(trimethylsilyl)pentane-1,3,5-tricarboxylate
PubChem CID14531363
Molecular FormulaC21H44O6Si3
Molecular Weight476.84 g/mol
Exact Mass476.24
IUPAC Name1-O-ethyl 3-O,5-O-dimethyl 1,3,5-tris(trimethylsilyl)pentane-1,3,5-tricarboxylate
SMILESCCOC(=O)C(CC(CC(C(=O)OC)[Si](C)(C)C)(C(=O)OC)[Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C21H44O6Si3/c1-13-27-19(23)17(29(7,8)9)15-21(20(24)26-3,30(10,11)12)14-16(18(22)25-2)28(4,5)6/h16-17H,13-15H2,1-12H3
InChIKeyXHVJXTKMTNGFEU-UHFFFAOYSA-N
XLogP5.17
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.84
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-ethyl 3-O,5-O-dimethyl 1,3,5-tris(trimethylsilyl)pentane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-ethyl 3-O,5-O-dimethyl 1,3,5-tris(trimethylsilyl)pentane-1,3,5-tricarboxylate (CID 14531363) is 1-O-ethyl 3-O,5-O-dimethyl 1,3,5-tris(trimethylsilyl)pentane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-ethyl 3-O,5-O-dimethyl 1,3,5-tris(trimethylsilyl)pentane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-ethyl 3-O,5-O-dimethyl 1,3,5-tris(trimethylsilyl)pentane-1,3,5-tricarboxylate is CCOC(=O)C(CC(CC(C(=O)OC)[Si](C)(C)C)(C(=O)OC)[Si](C)(C)C)[Si](C)(C)C.
What is the InChIKey of 1-O-ethyl 3-O,5-O-dimethyl 1,3,5-tris(trimethylsilyl)pentane-1,3,5-tricarboxylate?
The InChIKey is XHVJXTKMTNGFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O6Si3/c1-13-27-19(23)17(29(7,8)9)15-21(20(24)26-3,30(10,11)12)14-16(18(22)25-2)28(4,5)6/h16-17H,13-15H2,1-12H3.
What are the key properties of 1-O-ethyl 3-O,5-O-dimethyl 1,3,5-tris(trimethylsilyl)pentane-1,3,5-tricarboxylate?
1-O-ethyl 3-O,5-O-dimethyl 1,3,5-tris(trimethylsilyl)pentane-1,3,5-tricarboxylate has a molecular weight of 476.84 g/mol, XLogP of 5.17, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O,5-O-dimethyl 1,3,5-tris(trimethylsilyl)pentane-1,3,5-tricarboxylate is sourced from PubChem (CID 14531363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).