5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate

C26H50O10Si — CID 20678182

IUPAC5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate
SMILESCCCCOC(=O)C(CC)CC(C)(CC(C)(C)C(=O)OCCCO)C(=O)OCCC[Si](OC)(OC)OC
InChIInChI=1S/C26H50O10Si/c1-9-11-15-34-22(28)21(10-2)19-26(5,20-25(3,4)23(29)35-16-12-14-27)24(30)36-17-13-18-37(31-6,32-7)33-8/h21,27H,9-20H2,1-8H3
InChIKeyWQALAPNGUOKBEC-UHFFFAOYSA-N
MW550.76 g/mol
LogP3.91
Rot. Bonds21

About 5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate

5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate (PubChem CID 20678182) has the molecular formula C26H50O10Si and a molecular weight of 550.76 g/mol. Its IUPAC name is 5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate
PubChem CID20678182
Molecular FormulaC26H50O10Si
Molecular Weight550.76 g/mol
Exact Mass550.32
IUPAC Name5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate
SMILESCCCCOC(=O)C(CC)CC(C)(CC(C)(C)C(=O)OCCCO)C(=O)OCCC[Si](OC)(OC)OC
InChIInChI=1S/C26H50O10Si/c1-9-11-15-34-22(28)21(10-2)19-26(5,20-25(3,4)23(29)35-16-12-14-27)24(30)36-17-13-18-37(31-6,32-7)33-8/h21,27H,9-20H2,1-8H3
InChIKeyWQALAPNGUOKBEC-UHFFFAOYSA-N
XLogP3.91
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
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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Related Compounds

4,6-Bis(methoxycarbonyl)-2,4,6-trimethyltridecanedioic acid
CID 22239374
5-[3-Hydroxy-2,2-bis(hydroxymethyl)propoxy]-5-oxopentyl 7-methyloctanoate
CID 44146759
Methyl 2,2-dimethyl-4-(2-hydroxyethyl)-8-(t-butyldimethylsiloxy)octanoate
CID 14986673
2-Ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-(2-methyl-4-trimethylsilylbutan-2-yl)oxy-7-oxoheptanoic acid
CID 18684365
2-Ethyl-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-[2-methyl-4-tris(trimethylsilyloxy)silylbutan-2-yl]oxy-7-oxoheptanoic acid
CID 18684366
2-Ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
CID 18684367
4-Methoxycarbonyl-2,4,6-trimethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
CID 18684370
CID 20589047
CID 20589047
6-Methoxycarbonyl-2,2,4,6-tetramethyl-4-octoxycarbonyloctanoic acid
CID 20652915
1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-triethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20678176
1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate
CID 20678177
1-O-(3-hydroxypropyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20678178

Frequently Asked Questions

What is the IUPAC name of 5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate (CID 20678182) is 5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate is CCCCOC(=O)C(CC)CC(C)(CC(C)(C)C(=O)OCCCO)C(=O)OCCC[Si](OC)(OC)OC.
What is the InChIKey of 5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate?
The InChIKey is WQALAPNGUOKBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O10Si/c1-9-11-15-34-22(28)21(10-2)19-26(5,20-25(3,4)23(29)35-16-12-14-27)24(30)36-17-13-18-37(31-6,32-7)33-8/h21,27H,9-20H2,1-8H3.
What are the key properties of 5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate?
5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate has a molecular weight of 550.76 g/mol, XLogP of 3.91, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 20678182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).