ethyl (2E,4E,6Z)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,4,6-trienoate

C18H32O3Si — CID 10990966

IUPACethyl (2E,4E,6Z)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,4,6-trienoate
SMILESCCOC(=O)/C(C)=C/C=C/C(C)=C\CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O3Si/c1-9-20-17(19)16(3)12-10-11-15(2)13-14-21-22(7,8)18(4,5)6/h10-13H,9,14H2,1-8H3/b11-10+,15-13-,16-12+
InChIKeyPVGUFIFZCIJPKH-MPOPMCJPSA-N
MW324.54 g/mol
LogP5.02
Rot. Bonds7

About ethyl (2E,4E,6Z)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,4,6-trienoate

ethyl (2E,4E,6Z)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,4,6-trienoate (PubChem CID 10990966) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is ethyl (2E,4E,6Z)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6Z)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,4,6-trienoate
PubChem CID10990966
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Nameethyl (2E,4E,6Z)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,4,6-trienoate
SMILESCCOC(=O)/C(C)=C/C=C/C(C)=C\CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O3Si/c1-9-20-17(19)16(3)12-10-11-15(2)13-14-21-22(7,8)18(4,5)6/h10-13H,9,14H2,1-8H3/b11-10+,15-13-,16-12+
InChIKeyPVGUFIFZCIJPKH-MPOPMCJPSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.54
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6Z)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6Z)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,4,6-trienoate (CID 10990966) is ethyl (2E,4E,6Z)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6Z)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6Z)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,4,6-trienoate is CCOC(=O)/C(C)=C/C=C/C(C)=C\CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2E,4E,6Z)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,4,6-trienoate?
The InChIKey is PVGUFIFZCIJPKH-MPOPMCJPSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-9-20-17(19)16(3)12-10-11-15(2)13-14-21-22(7,8)18(4,5)6/h10-13H,9,14H2,1-8H3/b11-10+,15-13-,16-12+.
What are the key properties of ethyl (2E,4E,6Z)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,4,6-trienoate?
ethyl (2E,4E,6Z)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,4,6-trienoate has a molecular weight of 324.54 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6Z)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,4,6-trienoate is sourced from PubChem (CID 10990966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).