diethyl 2-(3-acetyloxy-2,2-dimethyl-3-trimethylsilyloxypropyl)butanedioate

C18H34O7Si — CID 135046118

IUPACdiethyl 2-(3-acetyloxy-2,2-dimethyl-3-trimethylsilyloxypropyl)butanedioate
SMILESCCOC(=O)CC(CC(C)(C)C(OC(C)=O)O[Si](C)(C)C)C(=O)OCC
InChIInChI=1S/C18H34O7Si/c1-9-22-15(20)11-14(16(21)23-10-2)12-18(4,5)17(24-13(3)19)25-26(6,7)8/h14,17H,9-12H2,1-8H3
InChIKeyYTMONVUSMVWQHV-UHFFFAOYSA-N
MW390.55 g/mol
LogP3.28
Rot. Bonds11

About diethyl 2-(3-acetyloxy-2,2-dimethyl-3-trimethylsilyloxypropyl)butanedioate

diethyl 2-(3-acetyloxy-2,2-dimethyl-3-trimethylsilyloxypropyl)butanedioate (PubChem CID 135046118) has the molecular formula C18H34O7Si and a molecular weight of 390.55 g/mol. Its IUPAC name is diethyl 2-(3-acetyloxy-2,2-dimethyl-3-trimethylsilyloxypropyl)butanedioate.

Molecular Properties

Compound Namediethyl 2-(3-acetyloxy-2,2-dimethyl-3-trimethylsilyloxypropyl)butanedioate
PubChem CID135046118
Molecular FormulaC18H34O7Si
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Namediethyl 2-(3-acetyloxy-2,2-dimethyl-3-trimethylsilyloxypropyl)butanedioate
SMILESCCOC(=O)CC(CC(C)(C)C(OC(C)=O)O[Si](C)(C)C)C(=O)OCC
InChIInChI=1S/C18H34O7Si/c1-9-22-15(20)11-14(16(21)23-10-2)12-18(4,5)17(24-13(3)19)25-26(6,7)8/h14,17H,9-12H2,1-8H3
InChIKeyYTMONVUSMVWQHV-UHFFFAOYSA-N
XLogP3.28
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-acetyloxy-2,2-dimethyl-3-trimethylsilyloxypropyl)butanedioate?
The IUPAC name of diethyl 2-(3-acetyloxy-2,2-dimethyl-3-trimethylsilyloxypropyl)butanedioate (CID 135046118) is diethyl 2-(3-acetyloxy-2,2-dimethyl-3-trimethylsilyloxypropyl)butanedioate.
What is the SMILES notation for diethyl 2-(3-acetyloxy-2,2-dimethyl-3-trimethylsilyloxypropyl)butanedioate?
The canonical SMILES for diethyl 2-(3-acetyloxy-2,2-dimethyl-3-trimethylsilyloxypropyl)butanedioate is CCOC(=O)CC(CC(C)(C)C(OC(C)=O)O[Si](C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-acetyloxy-2,2-dimethyl-3-trimethylsilyloxypropyl)butanedioate?
The InChIKey is YTMONVUSMVWQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O7Si/c1-9-22-15(20)11-14(16(21)23-10-2)12-18(4,5)17(24-13(3)19)25-26(6,7)8/h14,17H,9-12H2,1-8H3.
What are the key properties of diethyl 2-(3-acetyloxy-2,2-dimethyl-3-trimethylsilyloxypropyl)butanedioate?
diethyl 2-(3-acetyloxy-2,2-dimethyl-3-trimethylsilyloxypropyl)butanedioate has a molecular weight of 390.55 g/mol, XLogP of 3.28, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-acetyloxy-2,2-dimethyl-3-trimethylsilyloxypropyl)butanedioate is sourced from PubChem (CID 135046118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).