ethyl 7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhept-2-ynoate

C15H28O4Si — CID 46895520

IUPACethyl 7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhept-2-ynoate
SMILESCCOC(=O)C#CC(O)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O4Si/c1-7-18-14(17)11-10-13(16)9-8-12-19-20(5,6)15(2,3)4/h13,16H,7-9,12H2,1-6H3
InChIKeyBRIXBIQBANMOSA-UHFFFAOYSA-N
MW300.47 g/mol
LogP2.72
Rot. Bonds6

About ethyl 7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhept-2-ynoate

ethyl 7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhept-2-ynoate (PubChem CID 46895520) has the molecular formula C15H28O4Si and a molecular weight of 300.47 g/mol. Its IUPAC name is ethyl 7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhept-2-ynoate.

Molecular Properties

Compound Nameethyl 7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhept-2-ynoate
PubChem CID46895520
Molecular FormulaC15H28O4Si
Molecular Weight300.47 g/mol
Exact Mass300.18
IUPAC Nameethyl 7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhept-2-ynoate
SMILESCCOC(=O)C#CC(O)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O4Si/c1-7-18-14(17)11-10-13(16)9-8-12-19-20(5,6)15(2,3)4/h13,16H,7-9,12H2,1-6H3
InChIKeyBRIXBIQBANMOSA-UHFFFAOYSA-N
XLogP2.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhept-2-ynoate?
The IUPAC name of ethyl 7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhept-2-ynoate (CID 46895520) is ethyl 7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhept-2-ynoate.
What is the SMILES notation for ethyl 7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhept-2-ynoate?
The canonical SMILES for ethyl 7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhept-2-ynoate is CCOC(=O)C#CC(O)CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhept-2-ynoate?
The InChIKey is BRIXBIQBANMOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4Si/c1-7-18-14(17)11-10-13(16)9-8-12-19-20(5,6)15(2,3)4/h13,16H,7-9,12H2,1-6H3.
What are the key properties of ethyl 7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhept-2-ynoate?
ethyl 7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhept-2-ynoate has a molecular weight of 300.47 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhept-2-ynoate is sourced from PubChem (CID 46895520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).