ethyl (Z)-12-oxo-2-(trimethylsilylmethyl)dodec-2-enoate

C18H34O3Si — CID 10087793

IUPACethyl (Z)-12-oxo-2-(trimethylsilylmethyl)dodec-2-enoate
SMILESCCOC(=O)/C(=C/CCCCCCCCC=O)C[Si](C)(C)C
InChIInChI=1S/C18H34O3Si/c1-5-21-18(20)17(16-22(2,3)4)14-12-10-8-6-7-9-11-13-15-19/h14-15H,5-13,16H2,1-4H3/b17-14+
InChIKeyHFJVVXSDANJEFR-SAPNQHFASA-N
MW326.55 g/mol
LogP5.13
Rot. Bonds13

About ethyl (Z)-12-oxo-2-(trimethylsilylmethyl)dodec-2-enoate

ethyl (Z)-12-oxo-2-(trimethylsilylmethyl)dodec-2-enoate (PubChem CID 10087793) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is ethyl (Z)-12-oxo-2-(trimethylsilylmethyl)dodec-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-12-oxo-2-(trimethylsilylmethyl)dodec-2-enoate
PubChem CID10087793
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Nameethyl (Z)-12-oxo-2-(trimethylsilylmethyl)dodec-2-enoate
SMILESCCOC(=O)/C(=C/CCCCCCCCC=O)C[Si](C)(C)C
InChIInChI=1S/C18H34O3Si/c1-5-21-18(20)17(16-22(2,3)4)14-12-10-8-6-7-9-11-13-15-19/h14-15H,5-13,16H2,1-4H3/b17-14+
InChIKeyHFJVVXSDANJEFR-SAPNQHFASA-N
XLogP5.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-12-oxo-2-(trimethylsilylmethyl)dodec-2-enoate?
The IUPAC name of ethyl (Z)-12-oxo-2-(trimethylsilylmethyl)dodec-2-enoate (CID 10087793) is ethyl (Z)-12-oxo-2-(trimethylsilylmethyl)dodec-2-enoate.
What is the SMILES notation for ethyl (Z)-12-oxo-2-(trimethylsilylmethyl)dodec-2-enoate?
The canonical SMILES for ethyl (Z)-12-oxo-2-(trimethylsilylmethyl)dodec-2-enoate is CCOC(=O)/C(=C/CCCCCCCCC=O)C[Si](C)(C)C.
What is the InChIKey of ethyl (Z)-12-oxo-2-(trimethylsilylmethyl)dodec-2-enoate?
The InChIKey is HFJVVXSDANJEFR-SAPNQHFASA-N. The full InChI is InChI=1S/C18H34O3Si/c1-5-21-18(20)17(16-22(2,3)4)14-12-10-8-6-7-9-11-13-15-19/h14-15H,5-13,16H2,1-4H3/b17-14+.
What are the key properties of ethyl (Z)-12-oxo-2-(trimethylsilylmethyl)dodec-2-enoate?
ethyl (Z)-12-oxo-2-(trimethylsilylmethyl)dodec-2-enoate has a molecular weight of 326.55 g/mol, XLogP of 5.13, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-12-oxo-2-(trimethylsilylmethyl)dodec-2-enoate is sourced from PubChem (CID 10087793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).