ethyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate

C13H24O3Si — CID 11455521

IUPACethyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate
SMILESCCOC(=O)C#CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H24O3Si/c1-7-15-12(14)10-8-9-11-16-17(5,6)13(2,3)4/h7,9,11H2,1-6H3
InChIKeyBLQDDLXVSPMKGN-UHFFFAOYSA-N
MW256.42 g/mol
LogP2.96
Rot. Bonds4

About ethyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate

ethyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate (PubChem CID 11455521) has the molecular formula C13H24O3Si and a molecular weight of 256.42 g/mol. Its IUPAC name is ethyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate.

Molecular Properties

Compound Nameethyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate
PubChem CID11455521
Molecular FormulaC13H24O3Si
Molecular Weight256.42 g/mol
Exact Mass256.15
IUPAC Nameethyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate
SMILESCCOC(=O)C#CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H24O3Si/c1-7-15-12(14)10-8-9-11-16-17(5,6)13(2,3)4/h7,9,11H2,1-6H3
InChIKeyBLQDDLXVSPMKGN-UHFFFAOYSA-N
XLogP2.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 52.96
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 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate?
The IUPAC name of ethyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate (CID 11455521) is ethyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate.
What is the SMILES notation for ethyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate?
The canonical SMILES for ethyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate is CCOC(=O)C#CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate?
The InChIKey is BLQDDLXVSPMKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3Si/c1-7-15-12(14)10-8-9-11-16-17(5,6)13(2,3)4/h7,9,11H2,1-6H3.
What are the key properties of ethyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate?
ethyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate has a molecular weight of 256.42 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate is sourced from PubChem (CID 11455521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).