1-O-(2-methoxyethyl) 6-O-(3-trimethoxysilylpropyl) 2-ethyl-5-methyl-3-oxohexanedioate

C18H34O9Si — CID 166503986

IUPAC1-O-(2-methoxyethyl) 6-O-(3-trimethoxysilylpropyl) 2-ethyl-5-methyl-3-oxohexanedioate
SMILESCCC(C(=O)CC(C)C(=O)OCCC[Si](OC)(OC)OC)C(=O)OCCOC
InChIInChI=1S/C18H34O9Si/c1-7-15(18(21)27-11-10-22-3)16(19)13-14(2)17(20)26-9-8-12-28(23-4,24-5)25-6/h14-15H,7-13H2,1-6H3
InChIKeyHGHFSNLELSMEHU-UHFFFAOYSA-N
MW422.55 g/mol
LogP1.61
Rot. Bonds16

About 1-O-(2-methoxyethyl) 6-O-(3-trimethoxysilylpropyl) 2-ethyl-5-methyl-3-oxohexanedioate

1-O-(2-methoxyethyl) 6-O-(3-trimethoxysilylpropyl) 2-ethyl-5-methyl-3-oxohexanedioate (PubChem CID 166503986) has the molecular formula C18H34O9Si and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-O-(2-methoxyethyl) 6-O-(3-trimethoxysilylpropyl) 2-ethyl-5-methyl-3-oxohexanedioate.

Molecular Properties

Compound Name1-O-(2-methoxyethyl) 6-O-(3-trimethoxysilylpropyl) 2-ethyl-5-methyl-3-oxohexanedioate
PubChem CID166503986
Molecular FormulaC18H34O9Si
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Name1-O-(2-methoxyethyl) 6-O-(3-trimethoxysilylpropyl) 2-ethyl-5-methyl-3-oxohexanedioate
SMILESCCC(C(=O)CC(C)C(=O)OCCC[Si](OC)(OC)OC)C(=O)OCCOC
InChIInChI=1S/C18H34O9Si/c1-7-15(18(21)27-11-10-22-3)16(19)13-14(2)17(20)26-9-8-12-28(23-4,24-5)25-6/h14-15H,7-13H2,1-6H3
InChIKeyHGHFSNLELSMEHU-UHFFFAOYSA-N
XLogP1.61
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

8-trimethoxysilyloctyl 2-methylbutanoate
CID 140925907
3-[dimethylsilyloxy(dimethoxy)silyl]propyl 2-methylbutanoate
CID 123779054
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
2-methoxyethyl 2-methyl-7-triethoxysilylheptanoate
CID 160702926
3-trimethoxysilylpropyl 2-methyl-3-(2-methylaziridin-1-yl)propanoate
CID 59135525
2-methoxyethyl 4-trimethoxysilylbutanoate
CID 58986420
2-[2-(2-propoxyethoxy)ethoxy]ethyl 2-methyl-3-(3-trimethoxysilylpropylamino)propanoate
CID 58122243
3-trimethoxysilylpropyl N-ethylcarbamate
CID 141299564
pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate
CID 166057614
2-trimethoxysilylethyl 2-methylpropanoate
CID 59172701
2-methoxyethyl 2,4-dimethylpentanoate
CID 142740017
3-dimethoxysilylpropyl 2-methylbutanoate
CID 159486241

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methoxyethyl) 6-O-(3-trimethoxysilylpropyl) 2-ethyl-5-methyl-3-oxohexanedioate?
The IUPAC name of 1-O-(2-methoxyethyl) 6-O-(3-trimethoxysilylpropyl) 2-ethyl-5-methyl-3-oxohexanedioate (CID 166503986) is 1-O-(2-methoxyethyl) 6-O-(3-trimethoxysilylpropyl) 2-ethyl-5-methyl-3-oxohexanedioate.
What is the SMILES notation for 1-O-(2-methoxyethyl) 6-O-(3-trimethoxysilylpropyl) 2-ethyl-5-methyl-3-oxohexanedioate?
The canonical SMILES for 1-O-(2-methoxyethyl) 6-O-(3-trimethoxysilylpropyl) 2-ethyl-5-methyl-3-oxohexanedioate is CCC(C(=O)CC(C)C(=O)OCCC[Si](OC)(OC)OC)C(=O)OCCOC.
What is the InChIKey of 1-O-(2-methoxyethyl) 6-O-(3-trimethoxysilylpropyl) 2-ethyl-5-methyl-3-oxohexanedioate?
The InChIKey is HGHFSNLELSMEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O9Si/c1-7-15(18(21)27-11-10-22-3)16(19)13-14(2)17(20)26-9-8-12-28(23-4,24-5)25-6/h14-15H,7-13H2,1-6H3.
What are the key properties of 1-O-(2-methoxyethyl) 6-O-(3-trimethoxysilylpropyl) 2-ethyl-5-methyl-3-oxohexanedioate?
1-O-(2-methoxyethyl) 6-O-(3-trimethoxysilylpropyl) 2-ethyl-5-methyl-3-oxohexanedioate has a molecular weight of 422.55 g/mol, XLogP of 1.61, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methoxyethyl) 6-O-(3-trimethoxysilylpropyl) 2-ethyl-5-methyl-3-oxohexanedioate is sourced from PubChem (CID 166503986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).