diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]prop-2-enyl]propanedioate

C21H36O5Si — CID 19904702

IUPACdiethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]prop-2-enyl]propanedioate
SMILESC=CC(C1C=CC(O[Si](C)(C)C(C)(C)C)C1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H36O5Si/c1-9-17(18(19(22)24-10-2)20(23)25-11-3)15-12-13-16(14-15)26-27(7,8)21(4,5)6/h9,12-13,15-18H,1,10-11,14H2,2-8H3
InChIKeyAGOPQEWLZKFGJN-UHFFFAOYSA-N
MW396.60 g/mol
LogP4.50
Rot. Bonds9

About diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]prop-2-enyl]propanedioate

diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]prop-2-enyl]propanedioate (PubChem CID 19904702) has the molecular formula C21H36O5Si and a molecular weight of 396.60 g/mol. Its IUPAC name is diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]prop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]prop-2-enyl]propanedioate
PubChem CID19904702
Molecular FormulaC21H36O5Si
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Namediethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]prop-2-enyl]propanedioate
SMILESC=CC(C1C=CC(O[Si](C)(C)C(C)(C)C)C1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H36O5Si/c1-9-17(18(19(22)24-10-2)20(23)25-11-3)15-12-13-16(14-15)26-27(7,8)21(4,5)6/h9,12-13,15-18H,1,10-11,14H2,2-8H3
InChIKeyAGOPQEWLZKFGJN-UHFFFAOYSA-N
XLogP4.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.50
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-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]prop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]prop-2-enyl]propanedioate (CID 19904702) is diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]prop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]prop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]prop-2-enyl]propanedioate is C=CC(C1C=CC(O[Si](C)(C)C(C)(C)C)C1)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]prop-2-enyl]propanedioate?
The InChIKey is AGOPQEWLZKFGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O5Si/c1-9-17(18(19(22)24-10-2)20(23)25-11-3)15-12-13-16(14-15)26-27(7,8)21(4,5)6/h9,12-13,15-18H,1,10-11,14H2,2-8H3.
What are the key properties of diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]prop-2-enyl]propanedioate?
diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]prop-2-enyl]propanedioate has a molecular weight of 396.60 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]prop-2-enyl]propanedioate is sourced from PubChem (CID 19904702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).