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

C27H52O10Si — CID 20678181

IUPAC5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCCCOC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OCCCO)C(=O)OCCC[Si](OC)(OC)OC
InChIInChI=1S/C27H52O10Si/c1-10-12-16-36-23(30)26(5,11-2)21-27(6,20-25(3,4)22(29)35-17-13-15-28)24(31)37-18-14-19-38(32-7,33-8)34-9/h28H,10-21H2,1-9H3
InChIKeyHGFUIRUMVFCXLF-UHFFFAOYSA-N
MW564.79 g/mol
LogP4.30
Rot. Bonds21

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

5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 20678181) has the molecular formula C27H52O10Si and a molecular weight of 564.79 g/mol. Its IUPAC name is 5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID20678181
Molecular FormulaC27H52O10Si
Molecular Weight564.79 g/mol
Exact Mass564.33
IUPAC Name5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCCCOC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OCCCO)C(=O)OCCC[Si](OC)(OC)OC
InChIInChI=1S/C27H52O10Si/c1-10-12-16-36-23(30)26(5,11-2)21-27(6,20-25(3,4)22(29)35-17-13-15-28)24(31)37-18-14-19-38(32-7,33-8)34-9/h28H,10-21H2,1-9H3
InChIKeyHGFUIRUMVFCXLF-UHFFFAOYSA-N
XLogP4.30
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.79
LogP ≤ 54.30
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

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
4-Methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
CID 18684368
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
1-O-(3-hydroxypropyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate
CID 20678179
3-O-[3-[dimethoxy(methyl)silyl]propyl] 1-O-(2-hydroxyethyl) 5-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20678180
5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate
CID 20678182
5-O-ethyl 1-O-(2-hydroxyethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20678183
3-[4-(3-Methoxy-3-oxopropoxy)carbonyl-2-[3-(3-methoxypropoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]oxypropanoic acid
CID 20683582

Frequently Asked Questions

What is the IUPAC name of 5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 20678181) is 5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCCCOC(=O)C(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) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is HGFUIRUMVFCXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O10Si/c1-10-12-16-36-23(30)26(5,11-2)21-27(6,20-25(3,4)22(29)35-17-13-15-28)24(31)37-18-14-19-38(32-7,33-8)34-9/h28H,10-21H2,1-9H3.
What are the key properties of 5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 564.79 g/mol, XLogP of 4.30, 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) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 20678181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).