diethyl 2-[2-[acetyloxy(trimethylsilyloxy)methyl]hexyl]butanedioate

C20H38O7Si — CID 135046873

IUPACdiethyl 2-[2-[acetyloxy(trimethylsilyloxy)methyl]hexyl]butanedioate
SMILESCCCCC(CC(CC(=O)OCC)C(=O)OCC)C(OC(C)=O)O[Si](C)(C)C
InChIInChI=1S/C20H38O7Si/c1-8-11-12-16(20(26-15(4)21)27-28(5,6)7)13-17(19(23)25-10-3)14-18(22)24-9-2/h16-17,20H,8-14H2,1-7H3
InChIKeyJARKHYZPXOKNJW-UHFFFAOYSA-N
MW418.60 g/mol
LogP4.06
Rot. Bonds14

About diethyl 2-[2-[acetyloxy(trimethylsilyloxy)methyl]hexyl]butanedioate

diethyl 2-[2-[acetyloxy(trimethylsilyloxy)methyl]hexyl]butanedioate (PubChem CID 135046873) has the molecular formula C20H38O7Si and a molecular weight of 418.60 g/mol. Its IUPAC name is diethyl 2-[2-[acetyloxy(trimethylsilyloxy)methyl]hexyl]butanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[acetyloxy(trimethylsilyloxy)methyl]hexyl]butanedioate
PubChem CID135046873
Molecular FormulaC20H38O7Si
Molecular Weight418.60 g/mol
Exact Mass418.24
IUPAC Namediethyl 2-[2-[acetyloxy(trimethylsilyloxy)methyl]hexyl]butanedioate
SMILESCCCCC(CC(CC(=O)OCC)C(=O)OCC)C(OC(C)=O)O[Si](C)(C)C
InChIInChI=1S/C20H38O7Si/c1-8-11-12-16(20(26-15(4)21)27-28(5,6)7)13-17(19(23)25-10-3)14-18(22)24-9-2/h16-17,20H,8-14H2,1-7H3
InChIKeyJARKHYZPXOKNJW-UHFFFAOYSA-N
XLogP4.06
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 54.06
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-[2-[acetyloxy(trimethylsilyloxy)methyl]hexyl]butanedioate?
The IUPAC name of diethyl 2-[2-[acetyloxy(trimethylsilyloxy)methyl]hexyl]butanedioate (CID 135046873) is diethyl 2-[2-[acetyloxy(trimethylsilyloxy)methyl]hexyl]butanedioate.
What is the SMILES notation for diethyl 2-[2-[acetyloxy(trimethylsilyloxy)methyl]hexyl]butanedioate?
The canonical SMILES for diethyl 2-[2-[acetyloxy(trimethylsilyloxy)methyl]hexyl]butanedioate is CCCCC(CC(CC(=O)OCC)C(=O)OCC)C(OC(C)=O)O[Si](C)(C)C.
What is the InChIKey of diethyl 2-[2-[acetyloxy(trimethylsilyloxy)methyl]hexyl]butanedioate?
The InChIKey is JARKHYZPXOKNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7Si/c1-8-11-12-16(20(26-15(4)21)27-28(5,6)7)13-17(19(23)25-10-3)14-18(22)24-9-2/h16-17,20H,8-14H2,1-7H3.
What are the key properties of diethyl 2-[2-[acetyloxy(trimethylsilyloxy)methyl]hexyl]butanedioate?
diethyl 2-[2-[acetyloxy(trimethylsilyloxy)methyl]hexyl]butanedioate has a molecular weight of 418.60 g/mol, XLogP of 4.06, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[acetyloxy(trimethylsilyloxy)methyl]hexyl]butanedioate is sourced from PubChem (CID 135046873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).