diethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylideneheptyl]propanedioate

C21H40O5Si — CID 19904720

IUPACdiethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylideneheptyl]propanedioate
SMILESC=C(CCCC(C)O[Si](C)(C)C(C)(C)C)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H40O5Si/c1-10-24-19(22)18(20(23)25-11-2)15-16(3)13-12-14-17(4)26-27(8,9)21(5,6)7/h17-18H,3,10-15H2,1-2,4-9H3
InChIKeyYLDGUSKZDLQXKP-UHFFFAOYSA-N
MW400.63 g/mol
LogP5.26
Rot. Bonds12

About diethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylideneheptyl]propanedioate

diethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylideneheptyl]propanedioate (PubChem CID 19904720) has the molecular formula C21H40O5Si and a molecular weight of 400.63 g/mol. Its IUPAC name is diethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylideneheptyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylideneheptyl]propanedioate
PubChem CID19904720
Molecular FormulaC21H40O5Si
Molecular Weight400.63 g/mol
Exact Mass400.26
IUPAC Namediethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylideneheptyl]propanedioate
SMILESC=C(CCCC(C)O[Si](C)(C)C(C)(C)C)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H40O5Si/c1-10-24-19(22)18(20(23)25-11-2)15-16(3)13-12-14-17(4)26-27(8,9)21(5,6)7/h17-18H,3,10-15H2,1-2,4-9H3
InChIKeyYLDGUSKZDLQXKP-UHFFFAOYSA-N
XLogP5.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylideneheptyl]propanedioate?
The IUPAC name of diethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylideneheptyl]propanedioate (CID 19904720) is diethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylideneheptyl]propanedioate.
What is the SMILES notation for diethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylideneheptyl]propanedioate?
The canonical SMILES for diethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylideneheptyl]propanedioate is C=C(CCCC(C)O[Si](C)(C)C(C)(C)C)CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylideneheptyl]propanedioate?
The InChIKey is YLDGUSKZDLQXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O5Si/c1-10-24-19(22)18(20(23)25-11-2)15-16(3)13-12-14-17(4)26-27(8,9)21(5,6)7/h17-18H,3,10-15H2,1-2,4-9H3.
What are the key properties of diethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylideneheptyl]propanedioate?
diethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylideneheptyl]propanedioate has a molecular weight of 400.63 g/mol, XLogP of 5.26, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylideneheptyl]propanedioate is sourced from PubChem (CID 19904720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).