ethyl (4E,8E,12Z,16E)-12-fluoro-4,8,13,16,19,19-hexamethyl-23-trimethylsilyltricosa-4,8,12,16-tetraen-21-ynoate

C34H57FO2Si — CID 10098922

IUPACethyl (4E,8E,12Z,16E)-12-fluoro-4,8,13,16,19,19-hexamethyl-23-trimethylsilyltricosa-4,8,12,16-tetraen-21-ynoate
SMILESCCOC(=O)CC/C(C)=C/CC/C(C)=C/CC/C(F)=C(\C)CC/C(C)=C/CC(C)(C)CC#CC[Si](C)(C)C
InChIInChI=1S/C34H57FO2Si/c1-11-37-33(36)23-21-29(3)17-14-16-28(2)18-15-19-32(35)31(5)22-20-30(4)24-26-34(6,7)25-12-13-27-38(8,9)10/h17-18,24H,11,14-16,19-23,25-27H2,1-10H3/b28-18+,29-17+,30-24+,32-31-
InChIKeyNTBVALIQYQHYJU-DDGXPDBQSA-N
MW544.91 g/mol
LogP10.90
Rot. Bonds17

About ethyl (4E,8E,12Z,16E)-12-fluoro-4,8,13,16,19,19-hexamethyl-23-trimethylsilyltricosa-4,8,12,16-tetraen-21-ynoate

ethyl (4E,8E,12Z,16E)-12-fluoro-4,8,13,16,19,19-hexamethyl-23-trimethylsilyltricosa-4,8,12,16-tetraen-21-ynoate (PubChem CID 10098922) has the molecular formula C34H57FO2Si and a molecular weight of 544.91 g/mol. Its IUPAC name is ethyl (4E,8E,12Z,16E)-12-fluoro-4,8,13,16,19,19-hexamethyl-23-trimethylsilyltricosa-4,8,12,16-tetraen-21-ynoate.

Molecular Properties

Compound Nameethyl (4E,8E,12Z,16E)-12-fluoro-4,8,13,16,19,19-hexamethyl-23-trimethylsilyltricosa-4,8,12,16-tetraen-21-ynoate
PubChem CID10098922
Molecular FormulaC34H57FO2Si
Molecular Weight544.91 g/mol
Exact Mass544.41
IUPAC Nameethyl (4E,8E,12Z,16E)-12-fluoro-4,8,13,16,19,19-hexamethyl-23-trimethylsilyltricosa-4,8,12,16-tetraen-21-ynoate
SMILESCCOC(=O)CC/C(C)=C/CC/C(C)=C/CC/C(F)=C(\C)CC/C(C)=C/CC(C)(C)CC#CC[Si](C)(C)C
InChIInChI=1S/C34H57FO2Si/c1-11-37-33(36)23-21-29(3)17-14-16-28(2)18-15-19-32(35)31(5)22-20-30(4)24-26-34(6,7)25-12-13-27-38(8,9)10/h17-18,24H,11,14-16,19-23,25-27H2,1-10H3/b28-18+,29-17+,30-24+,32-31-
InChIKeyNTBVALIQYQHYJU-DDGXPDBQSA-N
XLogP10.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.91
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (4E,8E,12Z,16E)-12-fluoro-4,8,13,16,19,19-hexamethyl-23-trimethylsilyltricosa-4,8,12,16-tetraen-21-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (4E,8E,12Z,16E)-12-fluoro-4,8,13,16,19,19-hexamethyl-23-trimethylsilyltricosa-4,8,12,16-tetraen-21-ynoate?
The IUPAC name of ethyl (4E,8E,12Z,16E)-12-fluoro-4,8,13,16,19,19-hexamethyl-23-trimethylsilyltricosa-4,8,12,16-tetraen-21-ynoate (CID 10098922) is ethyl (4E,8E,12Z,16E)-12-fluoro-4,8,13,16,19,19-hexamethyl-23-trimethylsilyltricosa-4,8,12,16-tetraen-21-ynoate.
What is the SMILES notation for ethyl (4E,8E,12Z,16E)-12-fluoro-4,8,13,16,19,19-hexamethyl-23-trimethylsilyltricosa-4,8,12,16-tetraen-21-ynoate?
The canonical SMILES for ethyl (4E,8E,12Z,16E)-12-fluoro-4,8,13,16,19,19-hexamethyl-23-trimethylsilyltricosa-4,8,12,16-tetraen-21-ynoate is CCOC(=O)CC/C(C)=C/CC/C(C)=C/CC/C(F)=C(\C)CC/C(C)=C/CC(C)(C)CC#CC[Si](C)(C)C.
What is the InChIKey of ethyl (4E,8E,12Z,16E)-12-fluoro-4,8,13,16,19,19-hexamethyl-23-trimethylsilyltricosa-4,8,12,16-tetraen-21-ynoate?
The InChIKey is NTBVALIQYQHYJU-DDGXPDBQSA-N. The full InChI is InChI=1S/C34H57FO2Si/c1-11-37-33(36)23-21-29(3)17-14-16-28(2)18-15-19-32(35)31(5)22-20-30(4)24-26-34(6,7)25-12-13-27-38(8,9)10/h17-18,24H,11,14-16,19-23,25-27H2,1-10H3/b28-18+,29-17+,30-24+,32-31-.
What are the key properties of ethyl (4E,8E,12Z,16E)-12-fluoro-4,8,13,16,19,19-hexamethyl-23-trimethylsilyltricosa-4,8,12,16-tetraen-21-ynoate?
ethyl (4E,8E,12Z,16E)-12-fluoro-4,8,13,16,19,19-hexamethyl-23-trimethylsilyltricosa-4,8,12,16-tetraen-21-ynoate has a molecular weight of 544.91 g/mol, XLogP of 10.90, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,8E,12Z,16E)-12-fluoro-4,8,13,16,19,19-hexamethyl-23-trimethylsilyltricosa-4,8,12,16-tetraen-21-ynoate is sourced from PubChem (CID 10098922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).