ethyl 7-[2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]hept-2-ynoate

C20H36O3Si — CID 134831274

IUPACethyl 7-[2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]hept-2-ynoate
SMILESCCOC(=O)C#CCCCCC1CCCC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O3Si/c1-7-22-19(21)16-11-9-8-10-13-17-14-12-15-18(17)23-24(5,6)20(2,3)4/h17-18H,7-10,12-15H2,1-6H3
InChIKeyDBEVGAFYIGYPLN-UHFFFAOYSA-N
MW352.59 g/mol
LogP5.30
Rot. Bonds7

About ethyl 7-[2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]hept-2-ynoate

ethyl 7-[2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]hept-2-ynoate (PubChem CID 134831274) has the molecular formula C20H36O3Si and a molecular weight of 352.59 g/mol. Its IUPAC name is ethyl 7-[2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]hept-2-ynoate.

Molecular Properties

Compound Nameethyl 7-[2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]hept-2-ynoate
PubChem CID134831274
Molecular FormulaC20H36O3Si
Molecular Weight352.59 g/mol
Exact Mass352.24
IUPAC Nameethyl 7-[2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]hept-2-ynoate
SMILESCCOC(=O)C#CCCCCC1CCCC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O3Si/c1-7-22-19(21)16-11-9-8-10-13-17-14-12-15-18(17)23-24(5,6)20(2,3)4/h17-18H,7-10,12-15H2,1-6H3
InChIKeyDBEVGAFYIGYPLN-UHFFFAOYSA-N
XLogP5.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.59
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]hept-2-ynoate?
The IUPAC name of ethyl 7-[2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]hept-2-ynoate (CID 134831274) is ethyl 7-[2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]hept-2-ynoate.
What is the SMILES notation for ethyl 7-[2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]hept-2-ynoate?
The canonical SMILES for ethyl 7-[2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]hept-2-ynoate is CCOC(=O)C#CCCCCC1CCCC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 7-[2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]hept-2-ynoate?
The InChIKey is DBEVGAFYIGYPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3Si/c1-7-22-19(21)16-11-9-8-10-13-17-14-12-15-18(17)23-24(5,6)20(2,3)4/h17-18H,7-10,12-15H2,1-6H3.
What are the key properties of ethyl 7-[2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]hept-2-ynoate?
ethyl 7-[2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]hept-2-ynoate has a molecular weight of 352.59 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]hept-2-ynoate is sourced from PubChem (CID 134831274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).