5-O-butyl 1-O-[3-[dimethyl(trimethylsilyloxy)silyl]propyl] 3-O-(3-ethylheptyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate

C39H76O9Si2 — CID 58078850

IUPAC5-O-butyl 1-O-[3-[dimethyl(trimethylsilyloxy)silyl]propyl] 3-O-(3-ethylheptyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate
SMILESCCCCOC(=O)C(C)(CC(CC(C)(C)C(=O)OCCC[Si](C)(C)O[Si](C)(C)C)C(=O)OCCC(CC)CCCC)CC(C)(CC)C(=O)OC
InChIInChI=1S/C39H76O9Si2/c1-15-19-22-31(17-3)23-26-45-33(40)32(28-37(5,6)34(41)46-25-21-27-50(13,14)48-49(10,11)12)29-39(8,36(43)47-24-20-16-2)30-38(7,18-4)35(42)44-9/h31-32H,15-30H2,1-14H3
InChIKeyKBQJRAGQPQNULO-UHFFFAOYSA-N
MW745.20 g/mol
LogP9.88
Rot. Bonds27

About 5-O-butyl 1-O-[3-[dimethyl(trimethylsilyloxy)silyl]propyl] 3-O-(3-ethylheptyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate

5-O-butyl 1-O-[3-[dimethyl(trimethylsilyloxy)silyl]propyl] 3-O-(3-ethylheptyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate (PubChem CID 58078850) has the molecular formula C39H76O9Si2 and a molecular weight of 745.20 g/mol. Its IUPAC name is 5-O-butyl 1-O-[3-[dimethyl(trimethylsilyloxy)silyl]propyl] 3-O-(3-ethylheptyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate.

Molecular Properties

Compound Name5-O-butyl 1-O-[3-[dimethyl(trimethylsilyloxy)silyl]propyl] 3-O-(3-ethylheptyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate
PubChem CID58078850
Molecular FormulaC39H76O9Si2
Molecular Weight745.20 g/mol
Exact Mass744.50
IUPAC Name5-O-butyl 1-O-[3-[dimethyl(trimethylsilyloxy)silyl]propyl] 3-O-(3-ethylheptyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate
SMILESCCCCOC(=O)C(C)(CC(CC(C)(C)C(=O)OCCC[Si](C)(C)O[Si](C)(C)C)C(=O)OCCC(CC)CCCC)CC(C)(CC)C(=O)OC
InChIInChI=1S/C39H76O9Si2/c1-15-19-22-31(17-3)23-26-45-33(40)32(28-37(5,6)34(41)46-25-21-27-50(13,14)48-49(10,11)12)29-39(8,36(43)47-24-20-16-2)30-38(7,18-4)35(42)44-9/h31-32H,15-30H2,1-14H3
InChIKeyKBQJRAGQPQNULO-UHFFFAOYSA-N
XLogP9.88
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.20
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-butyl 1-O-[3-[dimethyl(trimethylsilyloxy)silyl]propyl] 3-O-(3-ethylheptyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate?
The IUPAC name of 5-O-butyl 1-O-[3-[dimethyl(trimethylsilyloxy)silyl]propyl] 3-O-(3-ethylheptyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate (CID 58078850) is 5-O-butyl 1-O-[3-[dimethyl(trimethylsilyloxy)silyl]propyl] 3-O-(3-ethylheptyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate.
What is the SMILES notation for 5-O-butyl 1-O-[3-[dimethyl(trimethylsilyloxy)silyl]propyl] 3-O-(3-ethylheptyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate?
The canonical SMILES for 5-O-butyl 1-O-[3-[dimethyl(trimethylsilyloxy)silyl]propyl] 3-O-(3-ethylheptyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate is CCCCOC(=O)C(C)(CC(CC(C)(C)C(=O)OCCC[Si](C)(C)O[Si](C)(C)C)C(=O)OCCC(CC)CCCC)CC(C)(CC)C(=O)OC.
What is the InChIKey of 5-O-butyl 1-O-[3-[dimethyl(trimethylsilyloxy)silyl]propyl] 3-O-(3-ethylheptyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate?
The InChIKey is KBQJRAGQPQNULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76O9Si2/c1-15-19-22-31(17-3)23-26-45-33(40)32(28-37(5,6)34(41)46-25-21-27-50(13,14)48-49(10,11)12)29-39(8,36(43)47-24-20-16-2)30-38(7,18-4)35(42)44-9/h31-32H,15-30H2,1-14H3.
What are the key properties of 5-O-butyl 1-O-[3-[dimethyl(trimethylsilyloxy)silyl]propyl] 3-O-(3-ethylheptyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate?
5-O-butyl 1-O-[3-[dimethyl(trimethylsilyloxy)silyl]propyl] 3-O-(3-ethylheptyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate has a molecular weight of 745.20 g/mol, XLogP of 9.88, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-butyl 1-O-[3-[dimethyl(trimethylsilyloxy)silyl]propyl] 3-O-(3-ethylheptyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate is sourced from PubChem (CID 58078850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).