1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate

C22H42O10Si — CID 20678177

IUPAC1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate
SMILESCCC(CC(C)(CC(C)(C)C(=O)OCCO)C(=O)OCCC[Si](OC)(OC)OC)C(=O)OC
InChIInChI=1S/C22H42O10Si/c1-9-17(18(24)27-5)15-22(4,16-21(2,3)19(25)32-13-11-23)20(26)31-12-10-14-33(28-6,29-7)30-8/h17,23H,9-16H2,1-8H3
InChIKeyHAIAFSUEEAIKEP-UHFFFAOYSA-N
MW494.65 g/mol
LogP2.35
Rot. Bonds17

About 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate

1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate (PubChem CID 20678177) has the molecular formula C22H42O10Si and a molecular weight of 494.65 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate
PubChem CID20678177
Molecular FormulaC22H42O10Si
Molecular Weight494.65 g/mol
Exact Mass494.25
IUPAC Name1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate
SMILESCCC(CC(C)(CC(C)(C)C(=O)OCCO)C(=O)OCCC[Si](OC)(OC)OC)C(=O)OC
InChIInChI=1S/C22H42O10Si/c1-9-17(18(24)27-5)15-22(4,16-21(2,3)19(25)32-13-11-23)20(26)31-12-10-14-33(28-6,29-7)30-8/h17,23H,9-16H2,1-8H3
InChIKeyHAIAFSUEEAIKEP-UHFFFAOYSA-N
XLogP2.35
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 52.35
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

Sodium 4-carboxy-2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-3-oxopropyl]hexanoate
CID 18724951
1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-triethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20678176
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) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20678181
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-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 1-methylheptane-1,3,5-tricarboxylate
CID 20685815
6-[2-(2,2-Dimethylbutanoyloxy)ethoxycarbonyl]-4-methoxycarbonyl-2,2,4,6-tetramethyloctanoic acid
CID 20727785
1-O-(2-hydroxyethyl) 5-O-methyl 3-O-octan-3-yl 1,1,5-trimethylheptane-1,3,5-tricarboxylate
CID 20748203
3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate
CID 20748204

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate (CID 20678177) is 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate is CCC(CC(C)(CC(C)(C)C(=O)OCCO)C(=O)OCCC[Si](OC)(OC)OC)C(=O)OC.
What is the InChIKey of 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate?
The InChIKey is HAIAFSUEEAIKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O10Si/c1-9-17(18(24)27-5)15-22(4,16-21(2,3)19(25)32-13-11-23)20(26)31-12-10-14-33(28-6,29-7)30-8/h17,23H,9-16H2,1-8H3.
What are the key properties of 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate?
1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate has a molecular weight of 494.65 g/mol, XLogP of 2.35, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 20678177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).