ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-18-trimethylsilyloctadeca-4,8,12-trien-16-ynoate

C25H41FO2Si — CID 10982706

IUPACethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-18-trimethylsilyloctadeca-4,8,12-trien-16-ynoate
SMILESCCOC(=O)CC/C(C)=C/CC/C(F)=C/CC/C(C)=C/CCC#CC[Si](C)(C)C
InChIInChI=1S/C25H41FO2Si/c1-7-28-25(27)20-19-23(3)16-13-18-24(26)17-12-15-22(2)14-10-8-9-11-21-29(4,5)6/h14,16-17H,7-8,10,12-13,15,18-21H2,1-6H3/b22-14+,23-16+,24-17-
InChIKeyHYPPSFKOMVQDLQ-ATGUSPFFSA-N
MW420.69 g/mol
LogP7.76
Rot. Bonds13

About ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-18-trimethylsilyloctadeca-4,8,12-trien-16-ynoate

ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-18-trimethylsilyloctadeca-4,8,12-trien-16-ynoate (PubChem CID 10982706) has the molecular formula C25H41FO2Si and a molecular weight of 420.69 g/mol. Its IUPAC name is ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-18-trimethylsilyloctadeca-4,8,12-trien-16-ynoate.

Molecular Properties

Compound Nameethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-18-trimethylsilyloctadeca-4,8,12-trien-16-ynoate
PubChem CID10982706
Molecular FormulaC25H41FO2Si
Molecular Weight420.69 g/mol
Exact Mass420.29
IUPAC Nameethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-18-trimethylsilyloctadeca-4,8,12-trien-16-ynoate
SMILESCCOC(=O)CC/C(C)=C/CC/C(F)=C/CC/C(C)=C/CCC#CC[Si](C)(C)C
InChIInChI=1S/C25H41FO2Si/c1-7-28-25(27)20-19-23(3)16-13-18-24(26)17-12-15-22(2)14-10-8-9-11-21-29(4,5)6/h14,16-17H,7-8,10,12-13,15,18-21H2,1-6H3/b22-14+,23-16+,24-17-
InChIKeyHYPPSFKOMVQDLQ-ATGUSPFFSA-N
XLogP7.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.69
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-18-trimethylsilyloctadeca-4,8,12-trien-16-ynoate?
The IUPAC name of ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-18-trimethylsilyloctadeca-4,8,12-trien-16-ynoate (CID 10982706) is ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-18-trimethylsilyloctadeca-4,8,12-trien-16-ynoate.
What is the SMILES notation for ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-18-trimethylsilyloctadeca-4,8,12-trien-16-ynoate?
The canonical SMILES for ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-18-trimethylsilyloctadeca-4,8,12-trien-16-ynoate is CCOC(=O)CC/C(C)=C/CC/C(F)=C/CC/C(C)=C/CCC#CC[Si](C)(C)C.
What is the InChIKey of ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-18-trimethylsilyloctadeca-4,8,12-trien-16-ynoate?
The InChIKey is HYPPSFKOMVQDLQ-ATGUSPFFSA-N. The full InChI is InChI=1S/C25H41FO2Si/c1-7-28-25(27)20-19-23(3)16-13-18-24(26)17-12-15-22(2)14-10-8-9-11-21-29(4,5)6/h14,16-17H,7-8,10,12-13,15,18-21H2,1-6H3/b22-14+,23-16+,24-17-.
What are the key properties of ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-18-trimethylsilyloctadeca-4,8,12-trien-16-ynoate?
ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-18-trimethylsilyloctadeca-4,8,12-trien-16-ynoate has a molecular weight of 420.69 g/mol, XLogP of 7.76, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-18-trimethylsilyloctadeca-4,8,12-trien-16-ynoate is sourced from PubChem (CID 10982706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).