1-O-[3-[bis(hydroxymethyl)-methoxysilyl]propyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate

C17H34O7Si — CID 159823192

IUPAC1-O-[3-[bis(hydroxymethyl)-methoxysilyl]propyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCC[Si](CO)(CO)OC)C(=O)OC
InChIInChI=1S/C17H34O7Si/c1-7-17(4,15(21)22-5)11-16(2,3)14(20)24-9-8-10-25(12-18,13-19)23-6/h18-19H,7-13H2,1-6H3
InChIKeyPXPKIZRDIWTDPP-UHFFFAOYSA-N
MW378.54 g/mol
LogP1.58
Rot. Bonds12

About 1-O-[3-[bis(hydroxymethyl)-methoxysilyl]propyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate

1-O-[3-[bis(hydroxymethyl)-methoxysilyl]propyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 159823192) has the molecular formula C17H34O7Si and a molecular weight of 378.54 g/mol. Its IUPAC name is 1-O-[3-[bis(hydroxymethyl)-methoxysilyl]propyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[3-[bis(hydroxymethyl)-methoxysilyl]propyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID159823192
Molecular FormulaC17H34O7Si
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Name1-O-[3-[bis(hydroxymethyl)-methoxysilyl]propyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCC[Si](CO)(CO)OC)C(=O)OC
InChIInChI=1S/C17H34O7Si/c1-7-17(4,15(21)22-5)11-16(2,3)14(20)24-9-8-10-25(12-18,13-19)23-6/h18-19H,7-13H2,1-6H3
InChIKeyPXPKIZRDIWTDPP-UHFFFAOYSA-N
XLogP1.58
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 5-O-(3-trimethoxysilylpropyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 59950490
1-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 5-O-(3,3,5,5-tetrafluorohexyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 88858019
2-Ethyl-2,4,4-trimethyl-5-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-5-oxopentanoic acid
CID 18684364
1-O-(3-hydroxypropyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20678178
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
1-O-methyl 5-O-(3-trimethylsilylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 20729167
7-Ethoxy-2-ethyl-4-[[[ethyl(dimethyl)silyl]oxy-dimethylsilyl]methoxycarbonyl]-2,4,6,6-tetramethyl-7-oxoheptanoic acid
CID 22982942
1-O-tert-butyl 5-O-(3-trimethoxysilylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 23393508
1-O-[3-[dimethyl(trimethylsilyloxy)silyl]propyl] 5-O-(2-methoxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 53729023
1-O-(2-hydroxyethyl) 5-O-(3-trimethoxysilylpropyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 57931559
1-O-(2-hydroxyethyl) 5-O-[3-tris(trimethylsilyloxy)silylpropyl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 58108481

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[bis(hydroxymethyl)-methoxysilyl]propyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-[3-[bis(hydroxymethyl)-methoxysilyl]propyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate (CID 159823192) is 1-O-[3-[bis(hydroxymethyl)-methoxysilyl]propyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[3-[bis(hydroxymethyl)-methoxysilyl]propyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[3-[bis(hydroxymethyl)-methoxysilyl]propyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCCC[Si](CO)(CO)OC)C(=O)OC.
What is the InChIKey of 1-O-[3-[bis(hydroxymethyl)-methoxysilyl]propyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is PXPKIZRDIWTDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O7Si/c1-7-17(4,15(21)22-5)11-16(2,3)14(20)24-9-8-10-25(12-18,13-19)23-6/h18-19H,7-13H2,1-6H3.
What are the key properties of 1-O-[3-[bis(hydroxymethyl)-methoxysilyl]propyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-[3-[bis(hydroxymethyl)-methoxysilyl]propyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 378.54 g/mol, XLogP of 1.58, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[bis(hydroxymethyl)-methoxysilyl]propyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 159823192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).