3-O-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propyl] 1-O-(2-hydroxybutyl) 5-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C29H60O9Si3 — CID 54165049

IUPAC3-O-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propyl] 1-O-(2-hydroxybutyl) 5-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(O)COC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OC)C(=O)OCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
InChIInChI=1S/C29H60O9Si3/c1-15-23(30)20-36-24(31)27(3,4)21-29(6,22-28(5,16-2)25(32)34-7)26(33)35-18-17-19-40(11,12)38-41(13,14)37-39(8,9)10/h23,30H,15-22H2,1-14H3
InChIKeyORBCZILRUMQMRK-UHFFFAOYSA-N
MW637.05 g/mol
LogP6.41
Rot. Bonds19

About 3-O-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propyl] 1-O-(2-hydroxybutyl) 5-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

3-O-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propyl] 1-O-(2-hydroxybutyl) 5-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 54165049) has the molecular formula C29H60O9Si3 and a molecular weight of 637.05 g/mol. Its IUPAC name is 3-O-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propyl] 1-O-(2-hydroxybutyl) 5-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propyl] 1-O-(2-hydroxybutyl) 5-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID54165049
Molecular FormulaC29H60O9Si3
Molecular Weight637.05 g/mol
Exact Mass636.35
IUPAC Name3-O-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propyl] 1-O-(2-hydroxybutyl) 5-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(O)COC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OC)C(=O)OCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
InChIInChI=1S/C29H60O9Si3/c1-15-23(30)20-36-24(31)27(3,4)21-29(6,22-28(5,16-2)25(32)34-7)26(33)35-18-17-19-40(11,12)38-41(13,14)37-39(8,9)10/h23,30H,15-22H2,1-14H3
InChIKeyORBCZILRUMQMRK-UHFFFAOYSA-N
XLogP6.41
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.05
LogP ≤ 56.41
H-Bond Donors ≤ 51
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 3-O-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propyl] 1-O-(2-hydroxybutyl) 5-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 3-O-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propyl] 1-O-(2-hydroxybutyl) 5-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 54165049) is 3-O-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propyl] 1-O-(2-hydroxybutyl) 5-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propyl] 1-O-(2-hydroxybutyl) 5-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propyl] 1-O-(2-hydroxybutyl) 5-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC(O)COC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OC)C(=O)OCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C.
What is the InChIKey of 3-O-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propyl] 1-O-(2-hydroxybutyl) 5-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is ORBCZILRUMQMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60O9Si3/c1-15-23(30)20-36-24(31)27(3,4)21-29(6,22-28(5,16-2)25(32)34-7)26(33)35-18-17-19-40(11,12)38-41(13,14)37-39(8,9)10/h23,30H,15-22H2,1-14H3.
What are the key properties of 3-O-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propyl] 1-O-(2-hydroxybutyl) 5-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
3-O-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propyl] 1-O-(2-hydroxybutyl) 5-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 637.05 g/mol, XLogP of 6.41, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propyl] 1-O-(2-hydroxybutyl) 5-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 54165049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).